(6R)-16,17,21,21-O-Tetrahydroophiobolin G

ID: ALA4792179

Chembl Id: CHEMBL4792179

PubChem CID: 156581001

Max Phase: Preclinical

Molecular Formula: C25H38O2

Molecular Weight: 370.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(CO)=C\C[C@@H]12

Standard InChI:  InChI=1S/C25H38O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h7,9,13,17,20-22,24,26H,6,8,10-12,14-15H2,1-5H3/b19-9-/t17-,20+,21+,22-,24-,25+/m0/s1

Standard InChI Key:  CKAIUXBWJSXNHZ-PFQMJOEJSA-N

Alternative Forms

1. Parent:

   

   ALA4792179

   ---

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: 370.58

Molecular Weight (Monoisotopic): 370.2872

AlogP: 5.88

#Rotatable Bonds: 5

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: 3.21

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