Natural Product: ENC002291

NPs Basic Information

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Name
Isotetrahydroauroglaucin
Molecular Formula C19H26O3
IUPAC Name*
2-[(E)-hept-5-enyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
SMILES
C/C=C/CCCCC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O
InChI
InChI=1S/C19H26O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-5,10,12-13,21-22H,6-9,11H2,1-3H3/b5-4+
InChIKey
HBLOFOWPCVDNCG-SNAWJCMRSA-N
Synonyms
isotetrahydroauroglaucin; Auroglaucin, isotetrahydro-; 74886-32-1; PI808Y7L4H; CHEBI:68789; Benzaldehyde, 2-(5E)-5-hepten-1-yl-3,6-dihydroxy-5-(3-methyl-2-buten-1-yl)-; 2-[(E)-hept-5-enyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde; UNII-PI808Y7L4H; CHEMBL462798; DTXSID501149602; Q27137180; 2-(5E)-5-Hepten-1-yl-3,6-dihydroxy-5-(3-methyl-2-buten-1-yl)benzaldehyde; 2-[(5E)-hept-5-en-1-yl]-3,6-dihydroxy-5-(3-methylbut-2-en-1-yl)benzaldehyde
CAS 74886-32-1
PubChem CID 14355116
ChEMBL ID CHEMBL462798
*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: Prenylated hydroquinones

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: 302.4 ALogp: 5.8
HBD: 2 HBA: 3
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.302

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.848 MDCK Permeability: 0.00002690
Pgp-inhibitor: 0.003 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.544

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.285 Plasma Protein Binding (PPB): 98.80%
Volume Distribution (VD): 3.394 Fu: 1.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.953 CYP1A2-substrate: 0.847
CYP2C19-inhibitor: 0.676 CYP2C19-substrate: 0.311
CYP2C9-inhibitor: 0.692 CYP2C9-substrate: 0.978
CYP2D6-inhibitor: 0.87 CYP2D6-substrate: 0.913
CYP3A4-inhibitor: 0.29 CYP3A4-substrate: 0.182

ADMET: Excretion

Clearance (CL): 2.68 Half-life (T1/2): 0.473

ADMET: Toxicity

hERG Blockers: 0.094 Human Hepatotoxicity (H-HT): 0.185
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.554
Rat Oral Acute Toxicity: 0.408 Maximum Recommended Daily Dose: 0.929
Skin Sensitization: 0.948 Carcinogencity: 0.504
Eye Corrosion: 0.368 Eye Irritation: 0.92
Respiratory Toxicity: 0.833
*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.