Natural Product: ENC004001

NPs Basic Information

Download MOL File
Name
Trichodermarin E
Molecular Formula C17H26O5
IUPAC Name*
[(1S,2R,5S,7R,9R,11R,12S)-5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-11-yl] acetate
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@]3([C@]1([C@]4(CC[C@@H](C[C@H]4O2)CO)C)C)CO3
InChI
InChI=1S/C17H26O5/c1-10(19)21-13-7-14-17(9-20-17)16(13,3)15(2)5-4-11(8-18)6-12(15)22-14/h11-14,18H,4-9H2,1-3H3/t11-,12+,13+,14+,15-,16+,17-/m0/s1
InChIKey
ANYDQAOHMBNVMS-SOJCGQTQSA-N
Synonyms
Trichodermarin E
CAS NA
PubChem CID 145720822
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: 310.4 ALogp: 1.3
HBD: 1 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 68.3 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.626

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.084 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.003 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.718 Plasma Protein Binding (PPB): 24.88%
Volume Distribution (VD): 1.148 Fu: 63.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.024 CYP1A2-substrate: 0.324
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.758
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.052
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.152
CYP3A4-inhibitor: 0.281 CYP3A4-substrate: 0.264

ADMET: Excretion

Clearance (CL): 4.44 Half-life (T1/2): 0.667

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.695
Drug-inuced Liver Injury (DILI): 0.584 AMES Toxicity: 0.862
Rat Oral Acute Toxicity: 0.234 Maximum Recommended Daily Dose: 0.3
Skin Sensitization: 0.862 Carcinogencity: 0.416
Eye Corrosion: 0.449 Eye Irritation: 0.839
Respiratory Toxicity: 0.625
*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.