Spiropedroxodiol; (3,7-Dihydroxy-7(8->9)-abeo-ergost-24(28)-en-8-one)

ID: ALA4214558

Chembl Id: CHEMBL4214558

PubChem CID: 145972740

Max Phase: Preclinical

Molecular Formula: C30H50O3

Molecular Weight: 458.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@@]3(CC[C@]12C)[C@@H](O)C[C@H]1[C@H](C)[C@@H](O)CC[C@@]13C)C(C)C

Standard InChI:  InChI=1S/C30H50O3/c1-18(2)19(3)9-10-20(4)22-11-13-29(8)26(33)30(16-15-27(22,29)6)25(32)17-23-21(5)24(31)12-14-28(23,30)7/h18,20-25,31-32H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1

Standard InChI Key:  KGYPYCAJNSHCHE-ZRBXTNFGSA-N

Alternative Forms

1. Parent:

   

   ALA4214558

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 458.73

Molecular Weight (Monoisotopic): 458.3760

AlogP: 6.56

#Rotatable Bonds: 5

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: 3.05

References

1. Ferreira RJ, Kincses A, Gajdács M, Spengler G, Dos Santos DJVA, Molnár J, Ferreira MU..  (2018)  Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers.,  81  (9): [PMID:30199257] [10.1021/acs.jnatprod.8b00326]

Source

Source(1):

• Scientific Literature