Crannenol A

ID: ALA5197942

Chembl Id: CHEMBL5197942

PubChem CID: 168289002

Max Phase: Preclinical

Molecular Formula: C19H28O4

Molecular Weight: 320.43

Names and Identifiers

Canonical SMILES:  C=C/C(C)=C\C/C=C(\C)CCC=C(COC(C)=O)COC(C)=O

Standard InChI:  InChI=1S/C19H28O4/c1-6-15(2)9-7-10-16(3)11-8-12-19(13-22-17(4)20)14-23-18(5)21/h6,9-10,12H,1,7-8,11,13-14H2,2-5H3/b15-9-,16-10+

Standard InChI Key:  BRJLYVYGXYFXAJ-CKOAPEAFSA-N

Alternative Forms

1. Parent:

   

   ALA5197942

   ---

Molecule Features

Natural Product: No

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: 320.43

Molecular Weight (Monoisotopic): 320.1988

AlogP: 4.29

#Rotatable Bonds: 10

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.34

Np Likeness Score: 2.04

References

1. Welsch JT, Young RM, Allcock AL, Johnson MP, Baker BJ..  (2022)  Crannenols A-D, Sesquiterpenoids from the Irish Deep-Sea Soft Coral Acanella arbuscula.,  85  (10.0): [PMID:36122192] [10.1021/acs.jnatprod.2c00602]

Source

Source(1):

• Scientific Literature