ID: ALA496266

Max Phase: Preclinical

Molecular Formula: C25H36O4

Molecular Weight: 400.56

Molecule Type: Small molecule

Representations

Synonyms (1): 24-Epi-Cyclocitrinol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H](O)/C=C/[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C25H36O4/c1-15(26)8-11-25(3,29)23-7-6-21-20-14-22(28)17-12-16(4-5-18(27)13-17)19(20)9-10-24(21,23)2/h4,8,11,14-15,17-19,21,23,26-27,29H,5-7,9-10,12-13H2,1-3H3/b11-8+/t15-,17-,18-,19+,21-,23-,24-,25-/m0/s1

Standard InChI Key:  QZAMIRPHNVBTIV-ZJNSTCTESA-N

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

Properties

Molecular Weight: 400.56

Molecular Weight (Monoisotopic): 400.2614

AlogP: 3.71

#Rotatable Bonds: 3

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: 3.34

References

1. Du L, Zhu T, Fang Y, Gu Q, Zhu W..  (2008)  Unusual C25 steroid isomers with bicyclo[4.4.1]A/B rings from a volcano ash-derived fungus Penicillium citrinum.,  71  (8): [PMID:18656987] [10.1021/np8000442]

Source

Source(1):

• Scientific Literature