(5S,6S)-16,17-dihydroophiobolin H

ID: ALA4800113

Chembl Id: CHEMBL4800113

PubChem CID: 162677380

Max Phase: Preclinical

Molecular Formula: C25H40O3

Molecular Weight: 388.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H]4/C(=C\C[C@@H]12)CO[C@@]4(O)C[C@@]3(C)O

Standard InChI:  InChI=1S/C25H40O3/c1-16(2)7-6-8-17(3)19-11-12-23(4)13-21-22-18(9-10-20(19)23)14-28-25(22,27)15-24(21,5)26/h7,9,17,19-22,26-27H,6,8,10-15H2,1-5H3/b18-9-/t17-,19+,20-,21-,22+,23+,24+,25-/m0/s1

Standard InChI Key:  AJADRAOGQKSOHA-FDYDHVKKSA-N

Alternative Forms

1. Parent:

   

   ALA4800113

   ---

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: 388.59

Molecular Weight (Monoisotopic): 388.2977

AlogP: 5.23

#Rotatable Bonds: 4

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.66

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: 3.08

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