NPs Basic Information

Name
Alterlactone
Molecular Formula C15H12O6
IUPAC Name*
2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one
SMILES
COC1=CC2=C(C(=C1)O)C(=O)OCC3=CC(=C(C=C32)O)O
InChI
InChI=1S/C15H12O6/c1-20-8-3-10-9-5-12(17)11(16)2-7(9)6-21-15(19)14(10)13(18)4-8/h2-5,16-18H,6H2,1H3
InChIKey
JAAWVSLYMPCCOD-UHFFFAOYSA-N
Synonyms
Alterlactone; 1030376-89-6; 2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one; CHEMBL507058; BDBM50479262
CAS NA
PubChem CID 24899917
ChEMBL ID CHEMBL507058
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzoxepines
        • Subclass: Dibenzoxepines
          • Direct Parent: Dibenzoxepines

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: 288.25 ALogp: 2.4
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.551

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.951 MDCK Permeability: 0.00000933
Pgp-inhibitor: 0.006 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.071
30% Bioavailability (F30%): 0.933

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.053 Plasma Protein Binding (PPB): 97.55%
Volume Distribution (VD): 0.655 Fu: 3.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.968 CYP1A2-substrate: 0.829
CYP2C19-inhibitor: 0.183 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.513 CYP2C9-substrate: 0.773
CYP2D6-inhibitor: 0.72 CYP2D6-substrate: 0.842
CYP3A4-inhibitor: 0.432 CYP3A4-substrate: 0.123

ADMET: Excretion

Clearance (CL): 14.582 Half-life (T1/2): 0.846

ADMET: Toxicity

hERG Blockers: 0.077 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.873 AMES Toxicity: 0.656
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.253
Skin Sensitization: 0.905 Carcinogencity: 0.043
Eye Corrosion: 0.007 Eye Irritation: 0.948
Respiratory Toxicity: 0.072
*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.