Cinerol B

ID: ALA4452883

Chembl Id: CHEMBL4452883

PubChem CID: 155522824

Max Phase: Preclinical

Molecular Formula: C25H34N2O

Molecular Weight: 378.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc5n(c34)CCC5)[C@@H](C)CC[C@]12C

Standard InChI:  InChI=1S/C25H34N2O/c1-16-7-5-8-21-24(16,3)11-10-17(2)25(21,4)15-18-13-19(28)14-20-23(18)27-12-6-9-22(27)26-20/h13-14,17,21,28H,1,5-12,15H2,2-4H3/t17-,21+,24+,25+/m0/s1

Standard InChI Key:  KOUHUMMLQLSGHF-CMEURUHUSA-N

Alternative Forms

1. Parent:

   

   ALA4452883

   ---

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: 378.56

Molecular Weight (Monoisotopic): 378.2671

AlogP: 6.03

#Rotatable Bonds: 2

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.17

CX Basic pKa: 6.74

CX LogP: 5.92

CX LogD: 5.82

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: 1.73

References

1. Jiao WH, Li J, Wang D, Zhang MM, Liu LY, Sun F, Li JY, Capon RJ, Lin HW..  (2019)  Cinerols, Nitrogenous Meroterpenoids from the Marine Sponge Dysidea cinerea.,  82  (9): [PMID:31532203] [10.1021/acs.jnatprod.9b00471]

Source

Source(1):

• Scientific Literature