ID: ALA4763798

Max Phase: Preclinical

Molecular Formula: C26H36O7

Molecular Weight: 460.57

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H36O7/c1-17(11-8-13-26(4,5)33-19(3)27)9-7-10-18(2)12-14-31-24-22(30-6)15-20-21(23(24)28)16-32-25(20)29/h9,12,15,28H,7-8,10-11,13-14,16H2,1-6H3/b17-9+,18-12+

Standard InChI Key:  PEOXLTWNTZKWQC-FAOSWSNKSA-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: 460.57

Molecular Weight (Monoisotopic): 460.2461

AlogP: 5.63

#Rotatable Bonds: 12

Polar Surface Area: 91.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.95

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: 1.91

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