(2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyloxopentyl)-16-oxo-ent-beyeran-19-oate

ID: ALA4572359

PubChem CID: 155564445

Max Phase: Preclinical

Molecular Formula: C40H58O14

Molecular Weight: 762.89

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](OC(=O)CCCCCOC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

Standard InChI: InChI=1S/C40H58O14/c1-23(41)49-21-27-32(50-24(2)42)33(51-25(3)43)34(52-26(4)44)35(53-27)54-31(46)12-9-8-10-19-48-36(47)39(7)16-11-15-38(6)28(39)14-18-40-20-30(45)37(5,22-40)17-13-29(38)40/h27-29,32-35H,8-22H2,1-7H3/t27-,28+,29+,32+,33+,34-,35+,37+,38-,39-,40+/m1/s1

Standard InChI Key: YDJAODOIYCCWSN-PLWQSQHSSA-N

Molfile:

 
     RDKit          2D

 56 60  0  0  0  0  0  0  0  0999 V2000
    4.7046   -4.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132   -2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5489   -1.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -4.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -3.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -5.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -4.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790   -6.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041   -6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161   -6.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2412   -6.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532   -7.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542   -6.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4792   -6.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923   -5.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174   -5.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1294   -6.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914   -6.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7165   -6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -4.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9545   -6.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3665   -6.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9536   -7.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916   -6.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9555   -4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3685   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3675   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4802   -4.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8932   -3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183   -3.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1285   -7.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154   -8.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276   -8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7145   -9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9526   -8.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  3  2  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
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 12 18  1  6
 18 17  1  0
  7 19  1  6
 14 20  1  1
 17 21  2  0
  8 22  1  1
 11 23  1  1
  1 24  2  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 39  1  0
 34 38  1  0
 38 39  1  0
 36 40  1  1
 37 41  1  1
 41 42  1  0
 42 43  2  0
 42 44  1  0
 40 45  1  0
 45 46  1  0
 45 47  2  0
 35 48  1  6
 48 49  1  0
 49 50  1  0
 49 51  2  0
 39 52  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  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: 762.89	Molecular Weight (Monoisotopic): 762.3827	AlogP: 5.09	#Rotatable Bonds: 13
Polar Surface Area: 184.10	Molecular Species: NEUTRAL	HBA: 14	HBD: ┄
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.04	CX LogD: 5.04
Aromatic Rings: ┄	Heavy Atoms: 54	QED Weighted: 0.14	Np Likeness Score: 2.02

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]

(2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyloxopentyl)-16-oxo-ent-beyeran-19-oate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source