Natural Product: ENC002038

NPs Basic Information

Download MOL File
Name
Cladospirone B
Molecular Formula C20H14O6
IUPAC Name*
(3R)-3,5,8-trihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
SMILES
C1[C@H](C2(C3=C(C=CC(=C3C1=O)O)O)OC4=CC=CC5=C4C(=CC=C5)O2)O
InChI
InChI=1S/C20H14O6/c21-11-7-8-12(22)19-18(11)13(23)9-16(24)20(19)25-14-5-1-3-10-4-2-6-15(26-20)17(10)14/h1-8,16,21-22,24H,9H2/t16-/m1/s1
InChIKey
IDLZGEAPEUPIGD-MRXNPFEDSA-N
Synonyms
Cladospirone B; CHEMBL3342630
CAS NA
PubChem CID 10521808
ChEMBL ID CHEMBL3342630
*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: 350.3 ALogp: 3.0
HBD: 3 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 5
Heavy Atoms: 26 QED Weighted: 0.536

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.238 MDCK Permeability: 0.00001630
Pgp-inhibitor: 0.008 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.584 20% Bioavailability (F20%): 0.758
30% Bioavailability (F30%): 0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.093 Plasma Protein Binding (PPB): 97.70%
Volume Distribution (VD): 0.51 Fu: 1.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.509 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.295 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.777 CYP2C9-substrate: 0.896
CYP2D6-inhibitor: 0.816 CYP2D6-substrate: 0.161
CYP3A4-inhibitor: 0.763 CYP3A4-substrate: 0.255

ADMET: Excretion

Clearance (CL): 7.254 Half-life (T1/2): 0.734

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.282
Drug-inuced Liver Injury (DILI): 0.932 AMES Toxicity: 0.947
Rat Oral Acute Toxicity: 0.891 Maximum Recommended Daily Dose: 0.204
Skin Sensitization: 0.898 Carcinogencity: 0.955
Eye Corrosion: 0.003 Eye Irritation: 0.76
Respiratory Toxicity: 0.892
*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.