NPs Basic Information

Name
Diaporol F
Molecular Formula C15H24O3
IUPAC Name*
(4aS,6S,8aS)-6-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILES
CC1=C([C@]2(C[C@H](CC([C@@H]2CC1=O)(C)C)O)C)CO
InChI
InChI=1S/C15H24O3/c1-9-11(8-16)15(4)7-10(17)6-14(2,3)13(15)5-12(9)18/h10,13,16-17H,5-8H2,1-4H3/t10-,13-,15+/m0/s1
InChIKey
VIQTUXLCEPAHBZ-VZJVUDMVSA-N
Synonyms
Diaporol F; CHEMBL2152462
CAS NA
PubChem CID 71453065
ChEMBL ID CHEMBL2152462
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 252.35 ALogp: 1.2
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.754

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.568 MDCK Permeability: 0.00003460
Pgp-inhibitor: 0.336 Pgp-substrate: 0.908
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.65 Plasma Protein Binding (PPB): 46.28%
Volume Distribution (VD): 1.315 Fu: 65.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.348
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.714
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.075
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.148
CYP3A4-inhibitor: 0.102 CYP3A4-substrate: 0.296

ADMET: Excretion

Clearance (CL): 17.096 Half-life (T1/2): 0.627

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.082 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.12 Maximum Recommended Daily Dose: 0.93
Skin Sensitization: 0.471 Carcinogencity: 0.797
Eye Corrosion: 0.911 Eye Irritation: 0.25
Respiratory Toxicity: 0.961
*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.