Natural Product: ENC001430

NPs Basic Information

Download MOL File
Name
(5R)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
Molecular Formula C16H20O5
IUPAC Name*
(5R)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILES
C[C@@H]1CCCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O
InChI
InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3/t10-/m1/s1
InChIKey
VDUIGYAPSXCJFC-SNVBAGLBSA-N
Synonyms
(R)-Curvularin; Curvularin; ZINC5045477; (5R)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CAS NA
PubChem CID 638958
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 292.33 ALogp: 3.1
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.715

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.699 MDCK Permeability: 0.00003330
Pgp-inhibitor: 0.008 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.917
30% Bioavailability (F30%): 0.937

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.221 Plasma Protein Binding (PPB): 80.02%
Volume Distribution (VD): 0.841 Fu: 25.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.962 CYP1A2-substrate: 0.2
CYP2C19-inhibitor: 0.904 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.85 CYP2C9-substrate: 0.947
CYP2D6-inhibitor: 0.879 CYP2D6-substrate: 0.266
CYP3A4-inhibitor: 0.773 CYP3A4-substrate: 0.156

ADMET: Excretion

Clearance (CL): 11.741 Half-life (T1/2): 0.871

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.144
Drug-inuced Liver Injury (DILI): 0.86 AMES Toxicity: 0.225
Rat Oral Acute Toxicity: 0.188 Maximum Recommended Daily Dose: 0.727
Skin Sensitization: 0.661 Carcinogencity: 0.435
Eye Corrosion: 0.012 Eye Irritation: 0.304
Respiratory Toxicity: 0.443
*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 0.710 D07MGA 0.308
ENC005644 0.710 D07GRH 0.299
ENC005007 0.694 D0P6VV 0.282
ENC005137 0.681 D00ZFP 0.264
ENC002312 0.681 D04JHN 0.255
ENC002313 0.681 D02NSF 0.250
ENC002286 0.657 D03YVO 0.245
ENC005419 0.657 D0T3HY 0.242
ENC003140 0.657 D03WAJ 0.241
ENC001849 0.657 D0PG8O 0.240
*Note: the compound similarity was calculated by RDKIT.