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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.