ID: ALA5194046

Max Phase: Preclinical

Molecular Formula: C20H32O3

Molecular Weight: 320.47

Representations

Canonical SMILES:  C=C1CC[C@@]2(C)[C@H](C)C[C@@H]3O[C@]3([C@@H]3[C@@H]1CC[C@](C)(O)[C@H]3O)[C@H]2C

Standard InChI:  InChI=1S/C20H32O3/c1-11-6-8-18(4)12(2)10-15-20(23-15,13(18)3)16-14(11)7-9-19(5,22)17(16)21/h12-17,21-22H,1,6-10H2,2-5H3/t12-,13+,14-,15+,16-,17+,18+,19+,20-/m1/s1

Standard InChI Key:  GJVNXDMBRDXARQ-KEQLTAGXSA-N

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

Properties

Molecular Weight: 320.47

Molecular Weight (Monoisotopic): 320.2351

AlogP: 3.29

#Rotatable Bonds: 0

Polar Surface Area: 52.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.53

CX Basic pKa:

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: 3.15

References

1. Hu J, Zou Z, Chen Y, Li S, Gao X, Liu Z, Wang Y, Liu H, Zhang W..  (2022)  Neocucurbols A-H, Phomactin Diterpene Derivatives from the Marine-Derived Fungus Neocucurbitaria unguis-hominis FS685.,  85  (8.0): [PMID:35866554] [10.1021/acs.jnatprod.2c00249]

Source

Source(1):

• Scientific Literature