Natural Product: ENC003476

NPs Basic Information

Download MOL File
Name
3-[(2S,5R,6R)-6-[(Z,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
Molecular Formula C28H39NO4
IUPAC Name*
3-[(2S,5R,6R)-6-[(Z,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one
SMILES
CC[C@H](C)C[C@@H](C)/C=C(/C)\[C@H]1[C@@H](CC[C@H](O1)C2=C(C(=CN(C2=O)C)C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15-/t17-,18+,19+,24-,27+/m0/s1
InChIKey
FVYDVAOTXPELMH-DBCNXVKXSA-N
Synonyms
Sambutoxin; 160047-56-3
CAS NA
PubChem CID 134158439
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene glycosides
          • Direct Parent: Terpene glycosides

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: 453.6 ALogp: 5.7
HBD: 2 HBA: 4
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 70.0 Aromatic Rings: 3
Heavy Atoms: 33 QED Weighted: 0.481

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.66 MDCK Permeability: 0.00001600
Pgp-inhibitor: 0.518 Pgp-substrate: 0.413
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.857
30% Bioavailability (F30%): 0.617

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.222 Plasma Protein Binding (PPB): 98.41%
Volume Distribution (VD): 0.336 Fu: 1.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.165 CYP1A2-substrate: 0.954
CYP2C19-inhibitor: 0.867 CYP2C19-substrate: 0.875
CYP2C9-inhibitor: 0.515 CYP2C9-substrate: 0.961
CYP2D6-inhibitor: 0.173 CYP2D6-substrate: 0.604
CYP3A4-inhibitor: 0.414 CYP3A4-substrate: 0.641

ADMET: Excretion

Clearance (CL): 7.912 Half-life (T1/2): 0.117

ADMET: Toxicity

hERG Blockers: 0.289 Human Hepatotoxicity (H-HT): 0.926
Drug-inuced Liver Injury (DILI): 0.838 AMES Toxicity: 0.183
Rat Oral Acute Toxicity: 0.448 Maximum Recommended Daily Dose: 0.924
Skin Sensitization: 0.723 Carcinogencity: 0.092
Eye Corrosion: 0.003 Eye Irritation: 0.023
Respiratory Toxicity: 0.848
*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
ENC003004 1.000 D0O6GC 0.244
ENC004957 0.798 D0QC3M 0.244
ENC004958 0.731 D02LTL 0.240
ENC002822 0.586 D08GHB 0.236
ENC002361 0.538 D0Z1WA 0.235
ENC005829 0.438 D0H6QU 0.235
ENC005616 0.361 D03KIA 0.234
ENC005193 0.352 D0I0DL 0.233
ENC004038 0.327 D04XEG 0.228
ENC002814 0.326 D0JE2E 0.228
*Note: the compound similarity was calculated by RDKIT.