Natural Product: ENC002291

NPs Basic Information

Download MOL File
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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000863 0.714 D0U5CE 0.274
ENC002292 0.690 D03LGG 0.274
ENC002728 0.558 D0O1UZ 0.255
ENC003327 0.463 D03VFL 0.221
ENC005183 0.459 D00FSV 0.218
ENC004248 0.431 D06JGH 0.214
ENC004246 0.424 D05XQE 0.212
ENC003326 0.422 D0P1FO 0.204
ENC002204 0.414 D06KYN 0.202
ENC004247 0.413 D06BLQ 0.197
*Note: the compound similarity was calculated by RDKIT.