ID: ALA4792913

Max Phase: Preclinical

Molecular Formula: C24H34O6

Molecular Weight: 418.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)COC2=O

Standard InChI:  InChI=1S/C24H34O6/c1-16(10-7-12-24(3,4)27)8-6-9-17(2)11-13-29-22-20(28-5)14-18-19(21(22)25)15-30-23(18)26/h8,11,14,25,27H,6-7,9-10,12-13,15H2,1-5H3/b16-8+,17-11+

Standard InChI Key:  VIPYJDHOOMSRRL-CATZTCIUSA-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: 418.53

Molecular Weight (Monoisotopic): 418.2355

AlogP: 5.06

#Rotatable Bonds: 11

Polar Surface Area: 85.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.50

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: 1.94

References

1. Chi LP,Li XM,Wan YP,Li X,Wang BG.  (2020)  Ophiobolin Sesterterpenoids and Farnesylated Phthalide Derivatives from the Deep Sea Cold-Seep-Derived Fungus Aspergillus insuetus SD-512.,  83  (12): [PMID:33322904] [10.1021/acs.jnatprod.0c00860]

Source

Source(1):

• Scientific Literature