ID: ALA4850315

Max Phase: Preclinical

Molecular Formula: C20H32O7

Molecular Weight: 384.47

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-16(21)17(11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/b13-11+/t15-,16+,17-/m1/s1

Standard InChI Key:  BIFVWXDCPBPZRB-UQEGLEONSA-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: 384.47

Molecular Weight (Monoisotopic): 384.2148

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 110.13

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.91

CX Basic pKa:

CX LogP: 3.65

CX LogD: 0.44

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: 1.54

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