Natural Product: ENC002981

NPs Basic Information

Download MOL File
Name
Ophiobolin Q
Molecular Formula C25H36O4
IUPAC Name*
(1R,3S,7R,8E,11S,12R)-12-[(Z,2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILES
CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\[C@@H](C(C)(C)O)O)C
InChI
InChI=1S/C25H36O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,14-15,18-20,22-23,28-29H,8,10-11,13H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22-,23-,25+/m0/s1
InChIKey
ZCYAUPOUCSSQGA-WBBAMFPJSA-N
Synonyms
CHEMBL4550481; Ophiobolin Q; BDBM50523063
CAS NA
PubChem CID 73386894
ChEMBL ID CHEMBL4550481
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesterterpenoids
          • Direct Parent: Ophiobolane sesterterpeno

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 400.5 ALogp: 3.3
HBD: 2 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 3
Heavy Atoms: 29 QED Weighted: 0.52

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.747 MDCK Permeability: 0.00002820
Pgp-inhibitor: 0.111 Pgp-substrate: 0.947
Human Intestinal Absorption (HIA): 0.878 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.073

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.4 Plasma Protein Binding (PPB): 83.30%
Volume Distribution (VD): 1.064 Fu: 5.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.158
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.796
CYP2C9-inhibitor: 0.075 CYP2C9-substrate: 0.352
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.105
CYP3A4-inhibitor: 0.755 CYP3A4-substrate: 0.642

ADMET: Excretion

Clearance (CL): 6.123 Half-life (T1/2): 0.477

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.145
Drug-inuced Liver Injury (DILI): 0.299 AMES Toxicity: 0.049
Rat Oral Acute Toxicity: 0.903 Maximum Recommended Daily Dose: 0.958
Skin Sensitization: 0.822 Carcinogencity: 0.529
Eye Corrosion: 0.055 Eye Irritation: 0.02
Respiratory Toxicity: 0.987
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.