Natural Product: ENC002839

NPs Basic Information

Download MOL File
Name
(2Z,3E,5E,7E,9E,11E,13E)-2-(2,4-dimethylhexylidene)-14-[4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl]-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
Molecular Formula C34H44O10
IUPAC Name*
(2Z,3E,5E,7E,9E,11E,13E)-2-(2,4-dimethylhexylidene)-14-[4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl]-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
SMILES
CCC(C)CC(C)/C=C(/C=C(\C)/C=C/C=C/C=C/C=C/C=C/C1=CC(=C(C(=O)O1)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)\C(=O)O
InChI
InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21?,23?,27-,29+,30+,31-,32+/m1/s1
InChIKey
YQULWNMZEPTDEC-KZQZVYFXSA-N
Synonyms
CHEMBL2016579; D8646-2-6
CAS NA
PubChem CID 56832636
ChEMBL ID CHEMBL2016579
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Terpene lactones

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: 612.7 ALogp: 5.2
HBD: 6 HBA: 10
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 174.0 Aromatic Rings: 2
Heavy Atoms: 44 QED Weighted: 0.127

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.581 MDCK Permeability: 0.00000478
Pgp-inhibitor: 0.001 Pgp-substrate: 0.774
Human Intestinal Absorption (HIA): 0.935 20% Bioavailability (F20%): 0.95
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 88.18%
Volume Distribution (VD): 0.737 Fu: 3.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.468 CYP1A2-substrate: 0.025
CYP2C19-inhibitor: 0.182 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.731 CYP2C9-substrate: 0.995
CYP2D6-inhibitor: 0.524 CYP2D6-substrate: 0.918
CYP3A4-inhibitor: 0.085 CYP3A4-substrate: 0.053

ADMET: Excretion

Clearance (CL): 0.543 Half-life (T1/2): 0.682

ADMET: Toxicity

hERG Blockers: 0.211 Human Hepatotoxicity (H-HT): 0.884
Drug-inuced Liver Injury (DILI): 0.968 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.35 Maximum Recommended Daily Dose: 0.94
Skin Sensitization: 0.943 Carcinogencity: 0.288
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.835
*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
ENC002883 1.000 D0FG6M 0.241
ENC004780 1.000 D01TNW 0.238
ENC003441 0.382 D02HYK 0.227
ENC002816 0.310 D02VCJ 0.223
ENC004855 0.296 D0D0SH 0.219
ENC002660 0.292 D05ZYM 0.214
ENC005616 0.284 D03JSJ 0.213
ENC001532 0.281 D0S7DV 0.212
ENC001575 0.278 D08DFX 0.211
ENC003820 0.268 D06ALD 0.209
*Note: the compound similarity was calculated by RDKIT.