Call +1 (833) 552-7181 or Contact us Earn $25 in coupons on your first order with Aladdin!
Toggle Nav
My Cart
Search
Advanced Search
Menu
Sign In
྾

25(S)-5beta-spirostan-3beta-ol-3-O-alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside

main product photo

ID: ALA469461

PubChem CID: 11803795

Max Phase: Preclinical

Molecular Formula: C45H74O17

Molecular Weight: 887.07

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38-,39+,40-,41-,42+,43-,44-,45+/m0/s1

Standard InChI Key:  MTIGBMJVOSJZQH-BXJGAQDJSA-N

Molfile:  

     RDKit          2D

 71 79  0  0  0  0  0  0  0  0999 V2000
    8.1730   -4.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778   -4.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839   -4.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817   -3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698   -3.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -7.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -5.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -7.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -7.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -5.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -4.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -5.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   -5.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868   -5.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -4.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -5.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606   -5.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -5.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   -3.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -7.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -7.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -7.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -5.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -7.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735   -7.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -5.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -5.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -8.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -5.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -4.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -8.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -8.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -9.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130  -10.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -9.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -6.7017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -6.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645   -5.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   -4.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9431   -6.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -6.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -5.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -7.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -4.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -7.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378  -10.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979  -10.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149  -10.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -2.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -2.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -3.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811   -5.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 12  1  0
 11 10  1  0
 11 12  1  0
 11 15  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 15 16  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 22 19  1  0
 22 23  1  0
 23 24  1  0
 24  1  1  0
  1 25  1  0
 25 22  1  0
  4 26  1  1
 11 27  1  1
 19 28  1  1
 25 29  1  6
 12 30  1  1
  8 31  1  1
 32 31  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 34 38  1  1
 35 39  1  1
 37 40  1  6
 41 39  1  0
 41 42  1  0
 41 46  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 40  1  0
 47 48  1  0
 47 52  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 49 53  1  6
 43 54  1  1
 15 55  1  6
 20 56  1  6
 16 57  1  1
 22 58  1  6
 23 59  1  6
 32 60  1  6
 41 61  1  6
 47 62  1  6
  1  2  1  0
  1  6  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7 10  1  0
 36 64  1  1
 52 67  1  6
 38 63  1  0
 54 68  1  0
 50 65  1  1
 44 69  1  6
 45 70  1  1
 51 66  1  6
 46 71  1  6
M  END

Associated Targets(Human)

SK-MEL (619 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 887.07Molecular Weight (Monoisotopic): 886.4926AlogP: 0.29#Rotatable Bonds: 8
Polar Surface Area: 255.91Molecular Species: NEUTRALHBA: 17HBD: 9
#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.88CX Basic pKa: ┄CX LogP: 1.07CX LogD: 1.07
Aromatic Rings: ┄Heavy Atoms: 62QED Weighted: 0.15Np Likeness Score: 2.38

References

1. Bedir E, Khan IA..  (2000)  New steroidal glycosides from the fruits of Tribulus terrestris.,  63  (12): [PMID:11141122] [10.1021/np000353b]

Source

Source(1):

🔙[Back to Compounds]
Privacy Policy Website Terms of Use Return policy Terms and Conditions of Sale Cookie Policy Sales Policy
Products are chemical reagents for research use only and are not intended for human use. We do not sell to patients.
Copyright © 2023-present Aladdin Scientific Corp . All rights reserved.