Natural Product: ENC006152

NPs Basic Information

Download MOL File
Name
4b-hydroxy-12, 13-epoxytrichothec-9-ene
Molecular Formula C18H26O4
IUPAC Name*
(1,2,5,9-tetramethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl)acetate
SMILES
CC(=O)OC1CC2(C)OC3C=C(C)CCC3(C)C1(C)C21CO1
InChI
InChI=1S/C18H26O4/c1-11-6-7-15(3)13(8-11)22-16(4)9-14(21-12(2)19)17(15,5)18(16)10-20-18/h8,13-14H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,17-,18-/m1/s1
InChIKey
ILGBWXKVXNDHCM-OOOWVJFSSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Trichothecenes

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: 306.4 ALogp: 3.0
HBD: 0 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 48.1 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.42

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.792 MDCK Permeability: 0.00002470
Pgp-inhibitor: 0.277 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.253 Plasma Protein Binding (PPB): 81.11%
Volume Distribution (VD): 1.842 Fu: 20.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.925
CYP2C19-inhibitor: 0.118 CYP2C19-substrate: 0.929
CYP2C9-inhibitor: 0.065 CYP2C9-substrate: 0.067
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.242
CYP3A4-inhibitor: 0.252 CYP3A4-substrate: 0.871

ADMET: Excretion

Clearance (CL): 7.347 Half-life (T1/2): 0.132

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.441
Drug-inuced Liver Injury (DILI): 0.462 AMES Toxicity: 0.202
Rat Oral Acute Toxicity: 0.848 Maximum Recommended Daily Dose: 0.144
Skin Sensitization: 0.186 Carcinogencity: 0.597
Eye Corrosion: 0.003 Eye Irritation: 0.021
Respiratory Toxicity: 0.653
*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.