Natural Product: ENC002204

NPs Basic Information

Download MOL File
Name
Chaetopyranin
Molecular Formula C19H24O4
IUPAC Name*
6-hydroxy-2-[(E)-3-hydroxybut-1-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
SMILES
CC(/C=C/C1CCC2=C(O1)C=C(C(=C2C=O)O)CC=C(C)C)O
InChI
InChI=1S/C19H24O4/c1-12(2)4-6-14-10-18-16(17(11-20)19(14)22)9-8-15(23-18)7-5-13(3)21/h4-5,7,10-11,13,15,21-22H,6,8-9H2,1-3H3/b7-5+
InChIKey
XWZLFKLXNARMNW-FNORWQNLSA-N
Synonyms
CHAETOPYRANIN; CHEBI:68788; CHEMBL462796; Q27137179; 6-hydroxy-2-[(1E)-3-hydroxybut-1-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromene-5-carbaldehyde; 6-hydroxy-2-[(E)-3-hydroxybut-1-enyl]-7-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5-carbaldehyde
CAS NA
PubChem CID 11994820
ChEMBL ID CHEMBL462796
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 1-benzopyrans

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: 316.4 ALogp: 3.9
HBD: 2 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.634

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.884 MDCK Permeability: 0.00001260
Pgp-inhibitor: 0.002 Pgp-substrate: 0.051
Human Intestinal Absorption (HIA): 0.576 20% Bioavailability (F20%): 0.86
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.046 Plasma Protein Binding (PPB): 97.37%
Volume Distribution (VD): 3.598 Fu: 2.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.794 CYP1A2-substrate: 0.733
CYP2C19-inhibitor: 0.798 CYP2C19-substrate: 0.658
CYP2C9-inhibitor: 0.428 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.255 CYP2D6-substrate: 0.687
CYP3A4-inhibitor: 0.278 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 3.389 Half-life (T1/2): 0.456

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.774
Drug-inuced Liver Injury (DILI): 0.139 AMES Toxicity: 0.05
Rat Oral Acute Toxicity: 0.33 Maximum Recommended Daily Dose: 0.887
Skin Sensitization: 0.248 Carcinogencity: 0.166
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.901
*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
ENC005183 0.494 D03VFL 0.216
ENC002728 0.414 D0W6DG 0.210
ENC002291 0.414 D06JGH 0.207
ENC002292 0.414 D0YH0N 0.202
ENC003327 0.382 D0O1UZ 0.200
ENC000863 0.382 D0P4MT 0.192
ENC004246 0.378 D0Q0PR 0.190
ENC005353 0.341 D0P1FO 0.187
ENC004307 0.333 D05QDC 0.187
ENC004988 0.329 D02XSA 0.183
*Note: the compound similarity was calculated by RDKIT.