Natural Product: ENC003117

NPs Basic Information

Download MOL File
Name
(3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione
Molecular Formula C16H18O6
IUPAC Name*
(3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione
SMILES
C[C@H]1CCC[C@@H]2[C@@H](O2)C(=O)C3=C(CC(=O)O1)C=C(C=C3O)O
InChI
InChI=1S/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3/t8-,12+,16+/m0/s1
InChIKey
BVDHPBILFRQGEC-FUEZOXIYSA-N
Synonyms
10,11-Epoxycurvularin; CHEMBL3983467; ZINC100061686
CAS NA
PubChem CID 98050296
ChEMBL ID CHEMBL3983467
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl alkyl ketones

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: 306.31 ALogp: 2.4
HBD: 2 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 96.4 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.564

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.866 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.006 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.447

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.199 Plasma Protein Binding (PPB): 78.32%
Volume Distribution (VD): 0.599 Fu: 14.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.409 CYP1A2-substrate: 0.095
CYP2C19-inhibitor: 0.173 CYP2C19-substrate: 0.074
CYP2C9-inhibitor: 0.282 CYP2C9-substrate: 0.822
CYP2D6-inhibitor: 0.607 CYP2D6-substrate: 0.233
CYP3A4-inhibitor: 0.645 CYP3A4-substrate: 0.195

ADMET: Excretion

Clearance (CL): 12.654 Half-life (T1/2): 0.762

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.186
Drug-inuced Liver Injury (DILI): 0.867 AMES Toxicity: 0.435
Rat Oral Acute Toxicity: 0.705 Maximum Recommended Daily Dose: 0.756
Skin Sensitization: 0.633 Carcinogencity: 0.683
Eye Corrosion: 0.005 Eye Irritation: 0.065
Respiratory Toxicity: 0.448
*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
ENC000974 0.681 D07MGA 0.284
ENC005644 0.681 D00ZFP 0.255
ENC002312 0.653 D04JHN 0.247
ENC002313 0.653 D0G6AB 0.242
ENC005137 0.653 D0AZ8C 0.242
ENC005643 0.630 D03YVO 0.239
ENC005419 0.630 D0K7LU 0.236
ENC001849 0.630 D0PG8O 0.234
ENC002287 0.630 D02NSF 0.230
ENC002286 0.630 D08QMX 0.229
*Note: the compound similarity was calculated by RDKIT.