ID: ALA4582129

Max Phase: Preclinical

Molecular Formula: C23H36O7

Molecular Weight: 424.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@@H]1[C@@H](O)[C@H](O)[C@H](OC(=O)C2=CC[C@H](C(C)C)[C@H]3C=C(C)CC[C@@H]23)[C@H](OC)[C@H]1O

Standard InChI:  InChI=1S/C23H36O7/c1-11(2)13-8-9-15(14-7-6-12(3)10-16(13)14)23(27)30-22-18(25)17(24)20(28-4)19(26)21(22)29-5/h9-11,13-14,16-22,24-26H,6-8H2,1-5H3/t13-,14+,16-,17+,18+,19+,20-,21-,22+/m1/s1

Standard InChI Key:  UFNLIQIFTAMKKF-XGGNSGRDSA-N

Molecule Features

Natural Product: Yes

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: 424.53

Molecular Weight (Monoisotopic): 424.2461

AlogP: 1.60

#Rotatable Bonds: 5

Polar Surface Area: 105.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.56

CX Basic pKa:

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: 2.50

References

1. Dallery JF, Le Goff G, Adelin E, Iorga BI, Pigné S, O'Connell RJ, Ouazzani J..  (2019)  Deleting a Chromatin Remodeling Gene Increases the Diversity of Secondary Metabolites Produced by Colletotrichum higginsianum.,  82  (4): [PMID:30776231] [10.1021/acs.jnatprod.8b00796]

Source

Source(1):

• Scientific Literature