Natural Product: ENC002816

NPs Basic Information

Download MOL File
Name
N-Deoxymilitarinone A
Molecular Formula C26H37NO5
IUPAC Name*
5-(1,4-dihydroxycyclohexyl)-4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
SMILES
CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CNC1=O)C2(CCC(CC2)O)O)O
InChI
InChI=1S/C26H37NO5/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27-25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,32H,5,10-14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-,20?,26?/m1/s1
InChIKey
CFXXFGCOVLKQAW-ZUOACUPQSA-N
Synonyms
N-DEOXYMILITARINONE A; (+)-N-deoxymilitarinone A; CHEMBL481849
CAS NA
PubChem CID 54707854
ChEMBL ID CHEMBL481849
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Aromatic monoterpenoids

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: 443.6 ALogp: 4.5
HBD: 4 HBA: 5
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 2
Heavy Atoms: 32 QED Weighted: 0.244

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.974 MDCK Permeability: 0.00001140
Pgp-inhibitor: 0.003 Pgp-substrate: 0.198
Human Intestinal Absorption (HIA): 0.055 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.383

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.06 Plasma Protein Binding (PPB): 93.89%
Volume Distribution (VD): 0.701 Fu: 8.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.611 CYP1A2-substrate: 0.628
CYP2C19-inhibitor: 0.771 CYP2C19-substrate: 0.187
CYP2C9-inhibitor: 0.907 CYP2C9-substrate: 0.993
CYP2D6-inhibitor: 0.945 CYP2D6-substrate: 0.892
CYP3A4-inhibitor: 0.881 CYP3A4-substrate: 0.183

ADMET: Excretion

Clearance (CL): 2.084 Half-life (T1/2): 0.187

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.424
Drug-inuced Liver Injury (DILI): 0.485 AMES Toxicity: 0.103
Rat Oral Acute Toxicity: 0.534 Maximum Recommended Daily Dose: 0.955
Skin Sensitization: 0.664 Carcinogencity: 0.155
Eye Corrosion: 0.004 Eye Irritation: 0.129
Respiratory Toxicity: 0.917
*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
ENC005829 0.371 D00DKK 0.227
ENC002822 0.361 D0G3PI 0.227
ENC002137 0.333 D02DGU 0.227
ENC003253 0.324 D0S7WX 0.220
ENC006056 0.321 D01CKY 0.219
ENC003005 0.319 D08SVH 0.207
ENC002361 0.314 D0FG6M 0.203
ENC004780 0.310 D04GJN 0.202
ENC002883 0.310 D0N3NO 0.201
ENC002839 0.310 D04ATM 0.200
*Note: the compound similarity was calculated by RDKIT.