Natural Product: ENC001892

NPs Basic Information

Download MOL File
Name
Dehydropachyrrhizone
Molecular Formula C20H12O7
IUPAC Name*
16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(13),2,4(8),9,15(23),16,19,21-octaen-24-one
SMILES
COC1=C2C(=CC3=C1OC4=C(C3=O)C5=CC6=C(C=C5OC4)OCO6)C=CO2
InChI
InChI=1S/C20H12O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6H,7-8H2,1H3
InChIKey
MSXPSNDSSMJJME-UHFFFAOYSA-N
Synonyms
Dehydropachyrrhizone; 6a,13a-Didehydropachyrrhizone; KBio3_002222; Spectrum3_001391; Spectrum4_001989; BSPBio_003002; KBioGR_002524; SCHEMBL12998405; CHEBI:178335; LMPK12060061; NCGC00178350-01; 16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(13),2,4(8),9,15(23),16,19,21-octaen-24-one
CAS NA
PubChem CID 6710746
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isoflavonoids
        • Subclass: Rotenoids
          • Direct Parent: Rotenones

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: 364.3 ALogp: 2.9
HBD: 0 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 76.4 Aromatic Rings: 6
Heavy Atoms: 27 QED Weighted: 0.492

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.821 MDCK Permeability: 0.00005280
Pgp-inhibitor: 0.133 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 86.47%
Volume Distribution (VD): 0.493 Fu: 9.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.802 CYP1A2-substrate: 0.682
CYP2C19-inhibitor: 0.869 CYP2C19-substrate: 0.103
CYP2C9-inhibitor: 0.835 CYP2C9-substrate: 0.894
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.821
CYP3A4-inhibitor: 0.712 CYP3A4-substrate: 0.123

ADMET: Excretion

Clearance (CL): 9.921 Half-life (T1/2): 0.231

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.972
Drug-inuced Liver Injury (DILI): 0.985 AMES Toxicity: 0.704
Rat Oral Acute Toxicity: 0.255 Maximum Recommended Daily Dose: 0.642
Skin Sensitization: 0.076 Carcinogencity: 0.939
Eye Corrosion: 0.003 Eye Irritation: 0.057
Respiratory Toxicity: 0.832
*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
ENC002624 0.700 D08SKH 0.389
ENC002626 0.342 D0W8WB 0.382
ENC000361 0.323 D0T3NB 0.342
ENC002625 0.289 D0L1JW 0.336
ENC000078 0.289 D0D4HN 0.323
ENC002434 0.270 D0G4KG 0.320
ENC005391 0.269 D04TDQ 0.271
ENC000812 0.266 D07UXP 0.269
ENC001505 0.265 D01DBQ 0.256
ENC002757 0.263 D05MQK 0.254
*Note: the compound similarity was calculated by RDKIT.