ID: ALA5173086

Max Phase: Preclinical

Molecular Formula: C28H40O4

Molecular Weight: 440.62

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC1(CC=C(C)C)C(C)=C(C(=O)O)C(=O)C(CC=C(C)C)=C1O

Standard InChI:  InChI=1S/C28H40O4/c1-18(2)10-9-11-21(7)15-17-28(16-14-20(5)6)22(8)24(27(31)32)25(29)23(26(28)30)13-12-19(3)4/h10,12,14-15,30H,9,11,13,16-17H2,1-8H3,(H,31,32)/b21-15+

Standard InChI Key:  QOWGELSRYOUJOQ-RCCKNPSSSA-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: 440.62

Molecular Weight (Monoisotopic): 440.2927

AlogP: 7.56

#Rotatable Bonds: 10

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.29

CX Basic pKa:

CX LogP: 6.93

CX LogD: 2.02

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: 2.09

References

1. Kemkuignou BM, Moussa AY, Decock C, Stadler M..  (2022)  Terpenoids and Meroterpenoids from Cultures of Two Grass-Associated Species of Amylosporus (Basidiomycota).,  85  (4.0): [PMID:35175766] [10.1021/acs.jnatprod.1c00975]

Source

Source(1):

• Scientific Literature