Natural Product: ENC002588

NPs Basic Information

Download MOL File
Name
Amoritin
Molecular Formula C31H38O6
IUPAC Name*
5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C(=C(C(=C3O2)CC=C(C)C)O)CC=C(C)C)O)OC)O)C
InChI
InChI=1S/C31H38O6/c1-17(2)8-11-20-14-21(15-26(36-7)28(20)33)25-16-24(32)27-30(35)22(12-9-18(3)4)29(34)23(31(27)37-25)13-10-19(5)6/h8-10,14-15,25,33-35H,11-13,16H2,1-7H3
InChIKey
LBUIMKICYMGNNI-UHFFFAOYSA-N
Synonyms
Amoritin; CHEBI:186437; LMPK12140440; 5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CAS NA
PubChem CID 42608008
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Flavonoids
        • Subclass: Flavans
          • Direct Parent: 8-prenylated flavanones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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

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 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

NPs Physi-Chem Properties

Molecular Weight: 506.6 ALogp: 8.1
HBD: 3 HBA: 6
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 37 QED Weighted: 0.334

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.815 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.933 Pgp-substrate: 0.825
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.983
30% Bioavailability (F30%): 0.199

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 82.80%
Volume Distribution (VD): 3.989 Fu: 17.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.083 CYP1A2-substrate: 0.538
CYP2C19-inhibitor: 0.89 CYP2C19-substrate: 0.227
CYP2C9-inhibitor: 0.895 CYP2C9-substrate: 0.936
CYP2D6-inhibitor: 0.118 CYP2D6-substrate: 0.256
CYP3A4-inhibitor: 0.217 CYP3A4-substrate: 0.177

ADMET: Excretion

Clearance (CL): 15.533 Half-life (T1/2): 0.092

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.944
Drug-inuced Liver Injury (DILI): 0.526 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.663 Maximum Recommended Daily Dose: 0.193
Skin Sensitization: 0.944 Carcinogencity: 0.041
Eye Corrosion: 0.003 Eye Irritation: 0.323
Respiratory Toxicity: 0.621
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005245 0.433 D07MGA 0.309
ENC006119 0.378 D0Q0PR 0.266
ENC004640 0.360 D0WY9N 0.245
ENC004238 0.349 D03VFL 0.228
ENC004153 0.336 D06BLQ 0.223
ENC003768 0.331 D0AZ8C 0.222
ENC002489 0.331 D0I9HF 0.218
ENC004840 0.328 D06GCK 0.216
ENC004838 0.326 D01XWG 0.216
ENC000859 0.324 D04FBR 0.214
*Note: the compound similarity was calculated by RDKIT.