Natural Product: ENC002494

NPs Basic Information

Download MOL File
Name
12-Hydroxytauranin
Molecular Formula C22H30O5
IUPAC Name*
2-[[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILES
C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C(=CC3=O)CO)O)C)CO
InChI
InChI=1S/C22H30O5/c1-13-5-6-18-21(2,12-24)7-4-8-22(18,3)16(13)10-15-17(25)9-14(11-23)19(26)20(15)27/h9,16,18,23-24,27H,1,4-8,10-12H2,2-3H3/t16-,18-,21+,22+/m0/s1
InChIKey
YHRTZMVVXZGKOK-FBRLZHCOSA-N
Synonyms
12-Hydroxytauranin; 1012335-01-1
CAS NA
PubChem CID 24800192
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: Quinone and hydroquinone
          • Direct Parent: Prenylquinones

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: 374.5 ALogp: 3.0
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.514

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.282 MDCK Permeability: 0.00000519
Pgp-inhibitor: 0.054 Pgp-substrate: 0.037
Human Intestinal Absorption (HIA): 0.032 20% Bioavailability (F20%): 0.944
30% Bioavailability (F30%): 0.476

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.038 Plasma Protein Binding (PPB): 97.56%
Volume Distribution (VD): 1.418 Fu: 3.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.064 CYP1A2-substrate: 0.467
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.492
CYP2C9-inhibitor: 0.163 CYP2C9-substrate: 0.254
CYP2D6-inhibitor: 0.064 CYP2D6-substrate: 0.142
CYP3A4-inhibitor: 0.387 CYP3A4-substrate: 0.239

ADMET: Excretion

Clearance (CL): 14.539 Half-life (T1/2): 0.855

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.147
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.244
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.203
Skin Sensitization: 0.871 Carcinogencity: 0.236
Eye Corrosion: 0.004 Eye Irritation: 0.665
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.