Natural Product: ENC002165

NPs Basic Information

Download MOL File
Name
Oblongolide H
Molecular Formula C14H20O3
IUPAC Name*
(3aS,5aR,7R,8S,9aS,9bR)-8-hydroxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
SMILES
C[C@@H]1C[C@@H]2C=C[C@@H]3COC(=O)[C@@]3([C@H]2C[C@@H]1O)C
InChI
InChI=1S/C14H20O3/c1-8-5-9-3-4-10-7-17-13(16)14(10,2)11(9)6-12(8)15/h3-4,8-12,15H,5-7H2,1-2H3/t8-,9+,10-,11+,12+,14+/m1/s1
InChIKey
ABJNPCNYMQEGPD-BZRINJCVSA-N
Synonyms
Oblongolide H
CAS NA
PubChem CID 11564923
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 236.31 ALogp: 1.9
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.519

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.612 MDCK Permeability: 0.00003460
Pgp-inhibitor: 0.832 Pgp-substrate: 0.055
Human Intestinal Absorption (HIA): 0.045 20% Bioavailability (F20%): 0.937
30% Bioavailability (F30%): 0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.938 Plasma Protein Binding (PPB): 65.62%
Volume Distribution (VD): 1.115 Fu: 30.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.446 CYP1A2-substrate: 0.307
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.744
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.059
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.179
CYP3A4-inhibitor: 0.705 CYP3A4-substrate: 0.337

ADMET: Excretion

Clearance (CL): 13.104 Half-life (T1/2): 0.69

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.071
Drug-inuced Liver Injury (DILI): 0.116 AMES Toxicity: 0.079
Rat Oral Acute Toxicity: 0.917 Maximum Recommended Daily Dose: 0.243
Skin Sensitization: 0.874 Carcinogencity: 0.43
Eye Corrosion: 0.914 Eye Irritation: 0.979
Respiratory Toxicity: 0.872
*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.