Natural Product: ENC005719

NPs Basic Information

Download MOL File
Name
(4S)-4,8-dihydroxy-5-methoxy-a-tetralone
Molecular Formula C11H12O4
IUPAC Name*
4,8-dihydroxy-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
COc1ccc(O)c2c1C(O)CCC2=O
InChI
InChI=1S/C11H12O4/c1-15-9-5-4-7(13)10-6(12)2-3-8(14)11(9)10/h4-5,8,13-14H,2-3H2,1H3/t8-/m0/s1
InChIKey
DEJCMSKVDRQNTM-QMMMGPOBSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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: 208.21 ALogp: 1.4
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.739

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.622 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0.003 Pgp-substrate: 0.015
Human Intestinal Absorption (HIA): 0.247 20% Bioavailability (F20%): 0.361
30% Bioavailability (F30%): 0.93

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.441 Plasma Protein Binding (PPB): 60.92%
Volume Distribution (VD): 0.813 Fu: 34.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.27 CYP1A2-substrate: 0.795
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.366
CYP2C9-inhibitor: 0.158 CYP2C9-substrate: 0.661
CYP2D6-inhibitor: 0.108 CYP2D6-substrate: 0.405
CYP3A4-inhibitor: 0.11 CYP3A4-substrate: 0.235

ADMET: Excretion

Clearance (CL): 10.887 Half-life (T1/2): 0.649

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.209
Drug-inuced Liver Injury (DILI): 0.475 AMES Toxicity: 0.836
Rat Oral Acute Toxicity: 0.409 Maximum Recommended Daily Dose: 0.069
Skin Sensitization: 0.914 Carcinogencity: 0.635
Eye Corrosion: 0.016 Eye Irritation: 0.915
Respiratory Toxicity: 0.272
*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.