[(2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyl)-1H-1,2,3-triazol-4-yl]-methyl 16-oxo-ent-beyeran-19-oate

ID: ALA4796164

PubChem CID: 162672707

Max Phase: Preclinical

Molecular Formula: C37H51N3O12

Molecular Weight: 729.82

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C)C[C@]5(CC[C@@H]43)CC6=O)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

Standard InChI: InChI=1S/C37H51N3O12/c1-20(41)47-18-25-29(49-21(2)42)30(50-22(3)43)31(51-23(4)44)32(52-25)40-16-24(38-39-40)17-48-33(46)36(7)12-8-11-35(6)26(36)10-14-37-15-28(45)34(5,19-37)13-9-27(35)37/h16,25-27,29-32H,8-15,17-19H2,1-7H3/t25-,26+,27+,29+,30+,31-,32-,34+,35-,36-,37+/m1/s1

Standard InChI Key: JEVWTJXXFDJMAZ-XWKANYDSSA-N

Molfile:

 
     RDKit          2D

 54 59  0  0  0  0  0  0  0  0999 V2000
    3.9900  -14.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922  -14.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000  -14.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083  -12.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083  -13.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977  -12.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871  -12.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819  -13.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706  -14.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631  -13.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770  -12.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666  -12.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560  -12.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7651  -11.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796  -11.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808  -11.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507  -13.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576  -12.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496  -11.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612  -10.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802  -12.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837  -14.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704  -13.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795  -15.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943  -15.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888  -14.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949  -15.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750  -16.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737  -16.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3851  -15.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405  -14.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981  -15.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6718  -16.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815  -15.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207  -15.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439  -14.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279  -14.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494  -13.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817  -13.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6340  -15.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568  -16.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188  -17.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941  -18.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561  -18.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074  -17.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3838  -13.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052  -12.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967  -13.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4950  -13.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327  -13.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9705  -14.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1094  -15.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227  -15.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713  -16.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  4  5  1  0
  4  6  1  0
  5  2  1  0
  2  8  1  0
  7  6  1  0
  7  8  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 14 13  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
 14 18  1  0
 18 19  2  0
 17 18  1  0
 14 20  1  1
  7 21  1  6
  8 22  1  1
 11 23  1  1
  1 24  1  0
  1 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 32 30  1  1
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 36 39  1  1
 35 40  1  1
 34 41  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 38 46  1  0
 46 47  1  0
 46 48  2  0
 39 49  1  0
 49 50  1  0
 49 51  2  0
 40 52  1  0
 52 53  1  0
 52 54  2  0
M  END

Associated Targets(Human)

M-HeLa (156 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

WI-38 (2654 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 729.82	Molecular Weight (Monoisotopic): 729.3473	AlogP: 3.95	#Rotatable Bonds: 9
Polar Surface Area: 188.51	Molecular Species: NEUTRAL	HBA: 15	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.85	CX LogD: 3.85
Aromatic Rings: 1	Heavy Atoms: 52	QED Weighted: 0.26	Np Likeness Score: 1.49

References

1. Andreeva OV,Garifullin BF,Sharipova RR,Strobykina IY,Sapunova AS,Voloshina AD,Belenok MG,Dobrynin AB,Khabibulina LR,Kataev VE. (2020) Glycosides and Glycoconjugates of the Diterpenoid Isosteviol with a 1,2,3-Triazolyl Moiety: Synthesis and Cytotoxicity Evaluation., 83 (8.0): [PMID:32786882] [10.1021/acs.jnatprod.0c00134]

[(2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyl)-1H-1,2,3-triazol-4-yl]-methyl 16-oxo-ent-beyeran-19-oate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source