NPs Basic Information

Name
Alternariol-3,9-dimethyl ether
Molecular Formula C16H14O5
IUPAC Name*
7-hydroxy-3,9-dimethoxy-1-methylbenzo[c]chromen-6-one
SMILES
CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC
InChI
InChI=1S/C16H14O5/c1-8-4-9(19-2)7-13-14(8)11-5-10(20-3)6-12(17)15(11)16(18)21-13/h4-7,17H,1-3H3
InChIKey
QPXNGPAKICJSFR-UHFFFAOYSA-N
Synonyms
Alternariol-3,9-dimethyl ether; J3.646.103I
CAS NA
PubChem CID 132574802
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarins and derivatives

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: 286.28 ALogp: 3.5
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 65.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.899 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0.037 Pgp-substrate: 0.153
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.024 Plasma Protein Binding (PPB): 89.86%
Volume Distribution (VD): 0.802 Fu: 10.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.982 CYP1A2-substrate: 0.959
CYP2C19-inhibitor: 0.8 CYP2C19-substrate: 0.429
CYP2C9-inhibitor: 0.656 CYP2C9-substrate: 0.943
CYP2D6-inhibitor: 0.733 CYP2D6-substrate: 0.926
CYP3A4-inhibitor: 0.519 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 5.117 Half-life (T1/2): 0.317

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.57
Drug-inuced Liver Injury (DILI): 0.951 AMES Toxicity: 0.433
Rat Oral Acute Toxicity: 0.088 Maximum Recommended Daily Dose: 0.853
Skin Sensitization: 0.673 Carcinogencity: 0.027
Eye Corrosion: 0.351 Eye Irritation: 0.982
Respiratory Toxicity: 0.468
*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
ENC004845 1.000 D06GCK 0.380
ENC005808 0.766 D0G4KG 0.337
ENC005191 0.766 D04AIT 0.318
ENC004846 0.766 D0B0AX 0.302
ENC001653 0.766 D0K8KX 0.297
ENC002134 0.662 D0FA2O 0.296
ENC002692 0.620 D01XNB 0.276
ENC006013 0.611 D0C6DT 0.276
ENC002516 0.597 D07MGA 0.266
ENC001750 0.592 D0D4HN 0.265
*Note: the compound similarity was calculated by RDKIT.