Natural Product: ENC002502

NPs Basic Information

Download MOL File
Name
2-Chloro-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione
Molecular Formula C16H13ClO7
IUPAC Name*
2-chloro-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione
SMILES
CC1(C2=C(C(=O)C(=C1Cl)OC)OC(=O)C3=C2C=C(C=C3O)OC)O
InChI
InChI=1S/C16H13ClO7/c1-16(21)10-7-4-6(22-2)5-8(18)9(7)15(20)24-12(10)11(19)13(23-3)14(16)17/h4-5,18,21H,1-3H3
InChIKey
UMKWAHOXPWRVRW-UHFFFAOYSA-N
Synonyms
TMC-264; 2-chloro-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione; 2-chloro-4,6-dihydro-1,7-dihydroxy-3,9-dimethoxy-1-methyl-1h-dibenzo[b,d]pyran-4,6-dione
CAS NA
PubChem CID 24857889
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 352.72 ALogp: 1.7
HBD: 2 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.855

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.847 MDCK Permeability: 0.00003290
Pgp-inhibitor: 0.265 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.042 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.069

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.064 Plasma Protein Binding (PPB): 87.05%
Volume Distribution (VD): 0.879 Fu: 13.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.984 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.632 CYP2C19-substrate: 0.295
CYP2C9-inhibitor: 0.702 CYP2C9-substrate: 0.524
CYP2D6-inhibitor: 0.503 CYP2D6-substrate: 0.199
CYP3A4-inhibitor: 0.729 CYP3A4-substrate: 0.216

ADMET: Excretion

Clearance (CL): 1.949 Half-life (T1/2): 0.597

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.858
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.327
Rat Oral Acute Toxicity: 0.319 Maximum Recommended Daily Dose: 0.457
Skin Sensitization: 0.576 Carcinogencity: 0.044
Eye Corrosion: 0.008 Eye Irritation: 0.033
Respiratory Toxicity: 0.892
*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
ENC003470 0.829 D06GCK 0.317
ENC003468 0.786 D0G4KG 0.286
ENC003115 0.703 D0C1SF 0.277
ENC003829 0.662 D0K8KX 0.253
ENC002938 0.616 D02PMO 0.240
ENC003472 0.537 D0R6RC 0.240
ENC005093 0.518 D0Z4XW 0.238
ENC002134 0.512 D04AIT 0.232
ENC002633 0.506 D0W7JZ 0.230
ENC001631 0.494 D02GAC 0.228
*Note: the compound similarity was calculated by RDKIT.