Natural Product: ENC002703

NPs Basic Information

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Name
Botryorhodine C
Molecular Formula C17H16O6
IUPAC Name*
3,9-dihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)CO)O
InChI
InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3
InChIKey
CYTMELDNMYVTKB-UHFFFAOYSA-N
Synonyms
Botryorhodine C; SCHEMBL13177691
CAS NA
PubChem CID 46916752
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Depsides and depsidones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Depsides and depsidones

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: 316.3 ALogp: 3.0
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.994 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0.005 Pgp-substrate: 0.037
Human Intestinal Absorption (HIA): 0.065 20% Bioavailability (F20%): 0.172
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.036 Plasma Protein Binding (PPB): 97.89%
Volume Distribution (VD): 0.43 Fu: 2.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.844 CYP1A2-substrate: 0.449
CYP2C19-inhibitor: 0.092 CYP2C19-substrate: 0.089
CYP2C9-inhibitor: 0.359 CYP2C9-substrate: 0.35
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.419
CYP3A4-inhibitor: 0.179 CYP3A4-substrate: 0.295

ADMET: Excretion

Clearance (CL): 12.413 Half-life (T1/2): 0.818

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.008
Drug-inuced Liver Injury (DILI): 0.273 AMES Toxicity: 0.365
Rat Oral Acute Toxicity: 0.98 Maximum Recommended Daily Dose: 0.937
Skin Sensitization: 0.858 Carcinogencity: 0.072
Eye Corrosion: 0.003 Eye Irritation: 0.918
Respiratory Toxicity: 0.675
*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.