Natural Product: ENC002146

NPs Basic Information

Download MOL File
Name
Koninginin E
Molecular Formula C16H26O4
IUPAC Name*
(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILES
CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@@H](CCC2=O)O)O
InChI
InChI=1S/C16H26O4/c1-2-3-4-5-6-13(18)15-10-7-11-12(17)8-9-14(19)16(11)20-15/h13-15,18-19H,2-10H2,1H3/t13-,14+,15-/m0/s1
InChIKey
INHVGPIPHZJQOP-ZNMIVQPWSA-N
Synonyms
Koninginin E; (2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one; 154631-25-1; SCHEMBL20203701; DTXSID00891814; CHEBI:181853; ZINC31156404; Q63408890; NCGC00380345-01!(2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
CAS 154631-25-1
PubChem CID 11426065
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: 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: 282.37 ALogp: 2.2
HBD: 2 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.734

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.655 MDCK Permeability: 0.00002500
Pgp-inhibitor: 0.937 Pgp-substrate: 0.373
Human Intestinal Absorption (HIA): 0.042 20% Bioavailability (F20%): 0.982
30% Bioavailability (F30%): 0.903

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.359 Plasma Protein Binding (PPB): 73.35%
Volume Distribution (VD): 0.775 Fu: 16.76%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.795
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.627
CYP2C9-inhibitor: 0.042 CYP2C9-substrate: 0.779
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.543
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.108

ADMET: Excretion

Clearance (CL): 14.647 Half-life (T1/2): 0.846

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.234
Drug-inuced Liver Injury (DILI): 0.256 AMES Toxicity: 0.051
Rat Oral Acute Toxicity: 0.885 Maximum Recommended Daily Dose: 0.603
Skin Sensitization: 0.154 Carcinogencity: 0.714
Eye Corrosion: 0.017 Eye Irritation: 0.197
Respiratory Toxicity: 0.056
*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
ENC002643 1.000 D0V0IX 0.286
ENC005927 1.000 D0I4DQ 0.276
ENC005887 0.727 D0L7AS 0.275
ENC002090 0.676 D0XN8C 0.264
ENC002691 0.648 D06FEA 0.263
ENC003975 0.605 D01WUA 0.262
ENC005466 0.562 D00CTS 0.238
ENC003134 0.562 D03ZJE 0.237
ENC003574 0.562 D02AXG 0.230
ENC005890 0.541 D0O1UZ 0.227
*Note: the compound similarity was calculated by RDKIT.