(6S,9R)-9-hydroxy-4,7-megastigmadien-3-one-9-O-(beta-D-apiofuranosyl-(1->6')-beta-D-glucopyranoside

ID: ALA4538119

PubChem CID: 155549551

Max Phase: Preclinical

Molecular Formula: C24H38O11

Molecular Weight: 502.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)CC(C)(C)C1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C24H38O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13,15-22,25,27-31H,8-11H2,1-4H3/b6-5+/t13-,15?,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1

Standard InChI Key:  DQQUPMXQGJRNAW-OXORCDGRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538119

   ---

Molecule Features

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: 502.56

Molecular Weight (Monoisotopic): 502.2414

AlogP: -1.23

#Rotatable Bonds: 8

Polar Surface Area: 175.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.70

CX Basic pKa: ┄

CX LogP: -0.78

CX LogD: -0.78

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: 2.61

References

1. Thao NP, Luyen BT, Vinh le B, Lee JY, Kwon YI, Kim YH..  (2016)  Rat intestinal sucrase inhibited by minor constituents from the leaves and twigs of Archidendron clypearia (Jack.) Nielsen.,  26  (17): [PMID:27481560] [10.1016/j.bmcl.2016.07.044]

Source

Source(1):

• Scientific Literature