ID: ALA5191738

Max Phase: Preclinical

Molecular Formula: C25H36O8

Molecular Weight: 464.56

Representations

Canonical SMILES:  CCC(C)/C=C/CC(C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(C)cc(O)cc2O)O[C@H](CO)[C@H]1O

Standard InChI:  InChI=1S/C25H36O8/c1-5-14(2)7-6-8-15(3)9-10-20(29)33-25-22(30)19(13-26)32-24(23(25)31)21-16(4)11-17(27)12-18(21)28/h6-7,9-12,14-15,19,22-28,30-31H,5,8,13H2,1-4H3/b7-6+,10-9+/t14?,15?,19-,22-,23+,24+,25+/m1/s1

Standard InChI Key:  WMSHTPHZSJZZIX-IMEKERMCSA-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: 464.56

Molecular Weight (Monoisotopic): 464.2410

AlogP: 2.66

#Rotatable Bonds: 9

Polar Surface Area: 136.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.09

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.81

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: 2.48

References

1. Lee C, Gong J, Kim J, Ko H, An S, Bang S, Deyrup ST, Noh M, Shim SH..  (2022)  Adiponectin-Secretion-Promoting Cyclic Peptide-Polyketide Hybrids from a Halophyte-Associated Fungus, Colletotrichum gloeosporioides JS0417.,  85  (3.0): [PMID:35172097] [10.1021/acs.jnatprod.1c01102]

Source

Source(1):

• Scientific Literature