ID: ALA5180844

Max Phase: Preclinical

Molecular Formula: C20H32O2

Molecular Weight: 304.47

Representations

Canonical SMILES:  C/C1=C/C[C@@]2(C)[C@H](C)CC=C([C@@H]3[C@@H]1CC[C@](C)(O)[C@H]3O)[C@H]2C

Standard InChI:  InChI=1S/C20H32O2/c1-12-8-10-19(4)13(2)6-7-16(14(19)3)17-15(12)9-11-20(5,22)18(17)21/h7-8,13-15,17-18,21-22H,6,9-11H2,1-5H3/b12-8-/t13-,14-,15-,17+,18+,19+,20+/m1/s1

Standard InChI Key:  MBTQDABJETVEEV-TUJOLQBCSA-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: 304.47

Molecular Weight (Monoisotopic): 304.2402

AlogP: 4.08

#Rotatable Bonds: 0

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: 2.64

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