(5alpha,6alpha)-5-O-methylophiobolin H

ID: ALA4776140

Chembl Id: CHEMBL4776140

PubChem CID: 162643334

Max Phase: Preclinical

Molecular Formula: C26H40O4

Molecular Weight: 416.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@]12C[C@@](C)(O)[C@H]3C[C@@]4(C)CC[C@H]([C@@H](C)/C=C\C=C(C)C)[C@@H]4C/C=C(/CO1)[C@@]32O

Standard InChI:  InChI=1S/C26H40O4/c1-17(2)8-7-9-18(3)20-12-13-23(4)14-22-24(5,27)16-25(29-6)26(22,28)19(15-30-25)10-11-21(20)23/h7-10,18,20-22,27-28H,11-16H2,1-6H3/b9-7-,19-10-/t18-,20+,21-,22+,23+,24+,25+,26+/m0/s1

Standard InChI Key:  ABFULTORXKEJGO-KZRJIUHRSA-N

Alternative Forms

1. Parent:

   

   ALA4776140

   ---

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

Calculated Properties

Molecular Weight: 416.60

Molecular Weight (Monoisotopic): 416.2927

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.12

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: 2.53

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