Natural Product: ENC002695

NPs Basic Information

Download MOL File
Name
(2S,3S,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2,3,4,10b-tetrahydro-1H-benzo[c]chromen-6-one
Molecular Formula C15H18O6
IUPAC Name*
(2S,3S,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2,3,4,10b-tetrahydro-1H-benzo[c]chromen-6-one
SMILES
C[C@@]12C[C@@H]([C@H](CC1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
InChI
InChI=1S/C15H18O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-4,9-10,12,16-18H,5-6H2,1-2H3/t9?,10-,12-,15+/m0/s1
InChIKey
HDWRQDAKGPKDFF-IPLWOTINSA-N
Synonyms
CHEMBL1079573
CAS NA
PubChem CID 46879583
ChEMBL ID CHEMBL1079573
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 294.3 ALogp: 1.3
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.677

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.051 MDCK Permeability: 0.00000885
Pgp-inhibitor: 0.003 Pgp-substrate: 0.814
Human Intestinal Absorption (HIA): 0.185 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.652

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.923 Plasma Protein Binding (PPB): 85.78%
Volume Distribution (VD): 0.861 Fu: 16.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.397 CYP1A2-substrate: 0.693
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.682
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.842
CYP2D6-inhibitor: 0.051 CYP2D6-substrate: 0.415
CYP3A4-inhibitor: 0.308 CYP3A4-substrate: 0.184

ADMET: Excretion

Clearance (CL): 11.297 Half-life (T1/2): 0.57

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.166
Drug-inuced Liver Injury (DILI): 0.284 AMES Toxicity: 0.119
Rat Oral Acute Toxicity: 0.223 Maximum Recommended Daily Dose: 0.931
Skin Sensitization: 0.222 Carcinogencity: 0.092
Eye Corrosion: 0.005 Eye Irritation: 0.084
Respiratory Toxicity: 0.632
*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.