Natural Product: ENC004224

NPs Basic Information

Download MOL File
Name
Trichocarotin H
Molecular Formula C15H26O3
IUPAC Name*
(1S,2R,3aR,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,5-triol
SMILES
CC(C)[C@@]1([C@H]2CCC(=C)[C@@H](C[C@@]2(C[C@H]1O)C)O)O
InChI
InChI=1S/C15H26O3/c1-9(2)15(18)12-6-5-10(3)11(16)7-14(12,4)8-13(15)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1
InChIKey
KKQBLXNGYLDSPH-KHMAMNHCSA-N
Synonyms
Trichocarotin H
CAS NA
PubChem CID 148214470
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: Sesquiterpenoids

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: 254.36 ALogp: 1.5
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.63

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.733 MDCK Permeability: 0.00001120
Pgp-inhibitor: 0.001 Pgp-substrate: 0.542
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.184
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.841 Plasma Protein Binding (PPB): 48.42%
Volume Distribution (VD): 1.672 Fu: 50.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.124
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.749
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.227
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.44
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 4.441 Half-life (T1/2): 0.352

ADMET: Toxicity

hERG Blockers: 0.065 Human Hepatotoxicity (H-HT): 0.873
Drug-inuced Liver Injury (DILI): 0.141 AMES Toxicity: 0.08
Rat Oral Acute Toxicity: 0.885 Maximum Recommended Daily Dose: 0.866
Skin Sensitization: 0.201 Carcinogencity: 0.293
Eye Corrosion: 0.013 Eye Irritation: 0.419
Respiratory Toxicity: 0.951
*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.