ID: ALA4783648

Max Phase: Preclinical

Molecular Formula: C24H32O5

Molecular Weight: 400.52

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H32O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-28-23-21(27-5)14-19-20(22(23)25)15-29-24(19)26/h8,10,12,14,25H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+

Standard InChI Key:  KBPHWZWKDRMLNM-VZRGJMDUSA-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: 400.52

Molecular Weight (Monoisotopic): 400.2250

AlogP: 5.87

#Rotatable Bonds: 10

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 5.59

CX LogD: 5.57

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: 1.82

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