Natural Product: ENC003277

NPs Basic Information

Download MOL File
Name
[(1S,2R,11R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
Molecular Formula C17H24O4
IUPAC Name*
[(1S,2R,11R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
SMILES
CC1=CC2[C@](CC1)([C@]3([C@@H](CC(C34CO4)O2)OC(=O)C)C)C
InChI
InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12?,13-,14?,15+,16-,17?/m1/s1
InChIKey
HNEGCRMUYSKRRR-JYOWGIDJSA-N
Synonyms
Trichodermin; 12,13-Epoxytrichothec-9-en-4-ol acetate
CAS NA
PubChem CID 102515163
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: 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: 292.4 ALogp: 1.8
HBD: 0 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 48.1 Aromatic Rings: 4
Heavy Atoms: 21 QED Weighted: 0.422

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.812 MDCK Permeability: 0.00002390
Pgp-inhibitor: 0.03 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.316 Plasma Protein Binding (PPB): 76.49%
Volume Distribution (VD): 2.063 Fu: 22.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.05 CYP1A2-substrate: 0.246
CYP2C19-inhibitor: 0.095 CYP2C19-substrate: 0.846
CYP2C9-inhibitor: 0.066 CYP2C9-substrate: 0.062
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.247
CYP3A4-inhibitor: 0.23 CYP3A4-substrate: 0.424

ADMET: Excretion

Clearance (CL): 5.202 Half-life (T1/2): 0.27

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.64
Drug-inuced Liver Injury (DILI): 0.767 AMES Toxicity: 0.532
Rat Oral Acute Toxicity: 0.187 Maximum Recommended Daily Dose: 0.252
Skin Sensitization: 0.145 Carcinogencity: 0.181
Eye Corrosion: 0.003 Eye Irritation: 0.071
Respiratory Toxicity: 0.231
*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.