ID: ALA5191592

Max Phase: Preclinical

Molecular Formula: C20H28O3

Molecular Weight: 316.44

Representations

Canonical SMILES:  CC1=CC[C@@H]2[C@@]3(C)CC[C@]4(C)C5=C([C@@H](O)C[C@H]4C)[C@@]2(O[C@H]53)[C@H]1O

Standard InChI:  InChI=1S/C20H28O3/c1-10-5-6-13-19(4)8-7-18(3)11(2)9-12(21)14-15(18)17(19)23-20(13,14)16(10)22/h5,11-13,16-17,21-22H,6-9H2,1-4H3/t11-,12+,13-,16+,17-,18+,19-,20-/m1/s1

Standard InChI Key:  GGTHWUGTBMEPRT-HNUUYZPBSA-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: 316.44

Molecular Weight (Monoisotopic): 316.2038

AlogP: 2.97

#Rotatable Bonds: 0

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.34

CX Basic pKa:

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: 2.74

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