ID: ALA4866762

Max Phase: Preclinical

Molecular Formula: C20H30O8

Molecular Weight: 398.45

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CCC(O)CCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1

Standard InChI:  InChI=1S/C20H30O8/c1-14-8-9-15(21)6-4-2-3-5-7-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-15,17,21H,2-9,11,13H2,1H3,(H,23,24)/b12-10+/t14-,15?,17+/m1/s1

Standard InChI Key:  CQMHWNSCWQAFLH-CJVTYIJFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 398.45

Molecular Weight (Monoisotopic): 398.1941

AlogP: 2.32

#Rotatable Bonds: 4

Polar Surface Area: 127.20

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.12

CX Basic pKa:

CX LogP: 2.88

CX LogD: -0.21

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: 1.33

References

1. Stierle AA, Stierle DB, Alverson J, Gibson N..  (2021)  Berkeleylactones and a Citreohybriddione Analogue from Penicillium turbatum.,  84  (12.0): [PMID:34851642] [10.1021/acs.jnatprod.1c00791]

Source

Source(1):

• Scientific Literature