Ophiobolin J

ID: ALA4470987

PubChem CID: 14035919

Max Phase: Preclinical

Molecular Formula: C25H36O4

Molecular Weight: 400.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)/C4=C(\CO)[C@@H](O)C[C@H]32)O1

Standard InChI:  InChI=1S/C25H36O4/c1-14(2)8-17-10-16(4)25(29-17)7-6-24(5)12-18-15(3)9-21(28)23(18)19(13-26)20(27)11-22(24)25/h8-9,16-18,20,22,26-27H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,20-,22+,24+,25-/m0/s1

Standard InChI Key:  LFYREHKMIHWZQF-NULHPQIKSA-N

Molfile:  

 
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   31.9324   -3.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4470987

   Ophiobolin J

Molecule Features

Natural Product: Yes

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: 400.56

Molecular Weight (Monoisotopic): 400.2614

AlogP: 4.12

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: 2.87

References

1. Liu M, Sun W, Shen L, Hao X, Al Anbari WH, Lin S, Li H, Gao W, Wang J, Hu Z, Zhang Y..  (2019)  Bipolaricins A-I, Ophiobolin-Type Tetracyclic Sesterterpenes from a Phytopathogenic Bipolaris sp. Fungus.,  82  (10): [PMID:31573805] [10.1021/acs.jnatprod.9b00744]

Source

Source(1):

• Scientific Literature