Natural Product: ENC002606

NPs Basic Information

Download MOL File
Name
[(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
Molecular Formula C21H20O7
IUPAC Name*
[(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES
C/C=C/C1=CC2=CC(=O)[C@@]([C@H](C2=CO1)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O
InChI
InChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-10,19,22-23,26H,1-3H3/b5-4+/t19-,21+/m0/s1
InChIKey
SYFXCPIQIAFGIJ-PXODQFSGSA-N
Synonyms
CHEMBL3593566; Sch-1385568; BDBM50104724
CAS NA
PubChem CID 44225039
ChEMBL ID CHEMBL3593566
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: p-Hydroxybenzoic acid alk

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: 384.4 ALogp: 2.2
HBD: 3 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.685

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.053 MDCK Permeability: 0.00002030
Pgp-inhibitor: 0.004 Pgp-substrate: 0.174
Human Intestinal Absorption (HIA): 0.347 20% Bioavailability (F20%): 0.987
30% Bioavailability (F30%): 0.883

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.279 Plasma Protein Binding (PPB): 90.55%
Volume Distribution (VD): 1.246 Fu: 7.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.97 CYP1A2-substrate: 0.364
CYP2C19-inhibitor: 0.646 CYP2C19-substrate: 0.071
CYP2C9-inhibitor: 0.77 CYP2C9-substrate: 0.798
CYP2D6-inhibitor: 0.943 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.88 CYP3A4-substrate: 0.253

ADMET: Excretion

Clearance (CL): 4.779 Half-life (T1/2): 0.67

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.966
Drug-inuced Liver Injury (DILI): 0.793 AMES Toxicity: 0.966
Rat Oral Acute Toxicity: 0.976 Maximum Recommended Daily Dose: 0.964
Skin Sensitization: 0.921 Carcinogencity: 0.922
Eye Corrosion: 0.005 Eye Irritation: 0.741
Respiratory Toxicity: 0.921
*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.