beta-D-Galactopyranosyl-16-oxo-ent-beyeran-19-oate

ID: ALA4474882

PubChem CID: 155537602

Max Phase: Preclinical

Molecular Formula: C26H40O8

Molecular Weight: 480.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)(CC1=O)C2

Standard InChI:  InChI=1S/C26H40O8/c1-23-9-5-16-24(2)7-4-8-25(3,15(24)6-10-26(16,13-23)11-17(23)28)22(32)34-21-20(31)19(30)18(29)14(12-27)33-21/h14-16,18-21,27,29-31H,4-13H2,1-3H3/t14-,15+,16+,18+,19+,20-,21+,23+,24-,25-,26+/m1/s1

Standard InChI Key:  MXPANPFFHMVCBQ-KYJHCELBSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4474882

   ---

Molecule Features

Natural Product: Yes

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: 480.60

Molecular Weight (Monoisotopic): 480.2723

AlogP: 1.70

#Rotatable Bonds: 3

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: 2.88

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]

Source

Source(1):

• Scientific Literature