Natural Product: ENC003553

NPs Basic Information

Download MOL File
Name
Seimatorone
Molecular Formula C12H12O5
IUPAC Name*
1,5-dihydroxy-3-methoxy-8-oxo-6,7-dihydro-5H-naphthalene-2-carbaldehyde
SMILES
COC1=C(C(=C2C(=O)CCC(C2=C1)O)O)C=O
InChI
InChI=1S/C12H12O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4-5,8,14,16H,2-3H2,1H3
InChIKey
MSMFQQLPINTZOJ-UHFFFAOYSA-N
Synonyms
Seimatorone; 5,6,7,8-tetrahydro-1,5-dihydroxy-3-methoxy-8-oxonaphthalene-2-carbaldehyde
CAS NA
PubChem CID 137797175
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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

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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: 236.22 ALogp: 0.5
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.763

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.022 MDCK Permeability: 0.00000538
Pgp-inhibitor: 0.002 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.785 20% Bioavailability (F20%): 0.285
30% Bioavailability (F30%): 0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.028 Plasma Protein Binding (PPB): 91.30%
Volume Distribution (VD): 0.5 Fu: 12.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.937 CYP1A2-substrate: 0.923
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.081
CYP2C9-inhibitor: 0.084 CYP2C9-substrate: 0.684
CYP2D6-inhibitor: 0.125 CYP2D6-substrate: 0.484
CYP3A4-inhibitor: 0.079 CYP3A4-substrate: 0.142

ADMET: Excretion

Clearance (CL): 13.892 Half-life (T1/2): 0.945

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.527 AMES Toxicity: 0.816
Rat Oral Acute Toxicity: 0.105 Maximum Recommended Daily Dose: 0.052
Skin Sensitization: 0.914 Carcinogencity: 0.28
Eye Corrosion: 0.004 Eye Irritation: 0.919
Respiratory Toxicity: 0.259
*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.