ID: ALA5193678

Max Phase: Preclinical

Molecular Formula: C20H28O4

Molecular Weight: 332.44

Representations

Canonical SMILES:  CC1=CC[C@@H]2[C@@]3(C)CC[C@@]4(C)[C@H](C)[C@@H](O)C=C5[C@@]2(O[C@@H]3[C@]54O)[C@H]1O

Standard InChI:  InChI=1S/C20H28O4/c1-10-5-6-13-17(3)7-8-18(4)11(2)12(21)9-14-19(13,15(10)22)24-16(17)20(14,18)23/h5,9,11-13,15-16,21-23H,6-8H2,1-4H3/t11-,12+,13-,15+,16+,17-,18+,19-,20-/m1/s1

Standard InChI Key:  JEKQFRKURJOVHW-MGPWUWPFSA-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: 332.44

Molecular Weight (Monoisotopic): 332.1988

AlogP: 1.94

#Rotatable Bonds: 0

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.73

CX Basic pKa:

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: 2.86

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