22S,25-Epoxylanosta-7,9(11)-dien-3beta,24S-diol

ID: ALA5286041

Max Phase: Preclinical

Molecular Formula: C30H48O3

Molecular Weight: 456.71

Names and Identifiers

Canonical SMILES:  C[C@H]([C@@H]1C[C@H](O)C(C)(C)O1)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C

Standard InChI:  InChI=1S/C30H48O3/c1-18(22-17-25(32)27(4,5)33-22)19-11-15-30(8)21-9-10-23-26(2,3)24(31)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,12,18-19,22-25,31-32H,10-11,13-17H2,1-8H3/t18-,19+,22-,23-,24-,25-,28+,29+,30-/m0/s1

Standard InChI Key:  ZSJNLSFWYLWTHK-TUWHUXBLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286041

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.71

Molecular Weight (Monoisotopic): 456.3603

AlogP: 6.44

#Rotatable Bonds: 2

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: 3.31

References

1. Han Y, Cheng Y, Tian LW..  (2023)  Semisynthesis of 22,25-Epoxylanostane Triterpenoids: Structure Revision and Protective Effects against Oxygen-Glucose Deprivation/Reoxygenation Injury in H9c2 Cells.,  86  (2.0): [PMID:36748235] [10.1021/acs.jnatprod.2c01029]

Source

Source(1):

• Scientific Literature