Natural Product: ENC003946

NPs Basic Information

Download MOL File
Name
Trichoacorenol B
Molecular Formula C15H26O2
IUPAC Name*
(1S,4S,5S,9R)-8-(hydroxymethyl)-1-methyl-4-propan-2-ylspiro[4.5]dec-7-en-9-ol
SMILES
C[C@H]1CC[C@H]([C@]12CC=C([C@@H](C2)O)CO)C(C)C
InChI
InChI=1S/C15H26O2/c1-10(2)13-5-4-11(3)15(13)7-6-12(9-16)14(17)8-15/h6,10-11,13-14,16-17H,4-5,7-9H2,1-3H3/t11-,13-,14+,15-/m0/s1
InChIKey
MTFXKUDGSGWVIS-MHEUCROKSA-N
Synonyms
Trichoacorenol B
CAS NA
PubChem CID 139591328
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Secondary alcohols

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: 238.37 ALogp: 3.2
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.722

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.419 MDCK Permeability: 0.00000822
Pgp-inhibitor: 0 Pgp-substrate: 0.329
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.51 Plasma Protein Binding (PPB): 63.22%
Volume Distribution (VD): 1.218 Fu: 21.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.094 CYP1A2-substrate: 0.123
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.749
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.069
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.123
CYP3A4-inhibitor: 0.116 CYP3A4-substrate: 0.246

ADMET: Excretion

Clearance (CL): 8.803 Half-life (T1/2): 0.472

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.189
Drug-inuced Liver Injury (DILI): 0.24 AMES Toxicity: 0.074
Rat Oral Acute Toxicity: 0.592 Maximum Recommended Daily Dose: 0.954
Skin Sensitization: 0.897 Carcinogencity: 0.925
Eye Corrosion: 0.594 Eye Irritation: 0.949
Respiratory Toxicity: 0.957
*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.