(3,4,6-Tri-O-acetyl-2-deoxy-2-acetamido-beta-D-glucopyranosyloxononyl)-16-oxo-ent-beyeran-19-oate

ID: ALA4586226

PubChem CID: 155567085

Max Phase: Preclinical

Molecular Formula: C44H67NO13

Molecular Weight: 818.01

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H]1[C@H](OC(=O)CCCCCCCCCOC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI: InChI=1S/C44H67NO13/c1-27(46)45-36-38(56-30(4)49)37(55-29(3)48)31(25-54-28(2)47)57-39(36)58-35(51)16-13-11-9-8-10-12-14-23-53-40(52)43(7)20-15-19-42(6)32(43)18-22-44-24-34(50)41(5,26-44)21-17-33(42)44/h31-33,36-39H,8-26H2,1-7H3,(H,45,46)/t31-,32+,33+,36-,37-,38-,39+,41+,42-,43-,44+/m1/s1

Standard InChI Key: NVRIOGMZJNALSU-HKKKYUKNSA-N

Molfile:

 
     RDKit          2D

 60 64  0  0  0  0  0  0  0  0999 V2000
   32.4049   -8.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2299   -8.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6429   -7.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4679   -7.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8801   -8.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6420   -8.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4670   -8.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8810   -6.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7052   -8.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1172   -8.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7041   -9.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9423   -8.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7061   -6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1190   -5.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1181   -7.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9811   -5.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5728   -4.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1640   -5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8686   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8686   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5764   -2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2844   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2809   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9855   -4.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6982   -4.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9926   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7017   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4205   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4322   -2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7188   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9979   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0105   -2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4897   -3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2770   -2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5461   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8253   -2.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2728   -4.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9854   -3.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5682   -5.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8062   -5.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2183   -5.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0433   -5.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4554   -6.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2805   -6.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6925   -7.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5176   -7.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9296   -8.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7547   -8.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1667   -8.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9918   -8.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4040   -9.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2308   -6.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6439   -5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318   -5.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4690   -5.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8791   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4661  -10.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8782  -10.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4651  -11.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7032  -10.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  2  6  1  0
  6  7  1  0
  4  8  1  1
  5  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
 17 16  1  6
 18 17  1  0
 19 20  1  0
 19 21  1  0
 20 17  1  0
 17 23  1  0
 22 21  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24 25  1  0
 25 27  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 27 33  1  6
 33 32  1  0
 22 34  1  6
 29 35  1  1
 32 36  2  0
 23 37  1  1
 26 38  1  1
 16 39  2  0
 16 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50  1  1  0
  3 52  1  6
 52 53  1  0
 53 54  1  0
 53 55  2  0
  7 56  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
M  END

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: 818.01	Molecular Weight (Monoisotopic): 817.4612	AlogP: 6.22	#Rotatable Bonds: 17
Polar Surface Area: 186.90	Molecular Species: NEUTRAL	HBA: 13	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.29	CX Basic pKa: ┄	CX LogP: 6.09	CX LogD: 6.09
Aromatic Rings: ┄	Heavy Atoms: 58	QED Weighted: 0.10	Np Likeness Score: 1.76

References

1. Sharipova RR, Belenok MG, Garifullin BF, Sapunova AS, Voloshina AD, Andreeva OV, Strobykina IY, Skvortsova PV, Zuev YF, Kataev VE.. (2019) Synthesis and anti-cancer activities of glycosides and glycoconjugates of diterpenoid isosteviol., 10 (8): [PMID:31673312] [10.1039/C9MD00242A]

(3,4,6-Tri-O-acetyl-2-deoxy-2-acetamido-beta-D-glucopyranosyloxononyl)-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