Natural Product: ENC002288

NPs Basic Information

Download MOL File
Name
Dihydrobipolaroxin D
Molecular Formula C15H18O4
IUPAC Name*
(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
SMILES
C[C@H]1C(=O)C=CC2=C[C@]3([C@@](C[C@]12C)(C(=C)CO3)O)O
InChI
InChI=1S/C15H18O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,10,17-18H,1,7-8H2,2-3H3/t10-,13+,14+,15-/m0/s1
InChIKey
DKGJSDMEDKZKNB-QOWREQOWSA-N
Synonyms
Dihydrobipolaroxin D; J3.598.343K
CAS NA
PubChem CID 14335796
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 262.3 ALogp: -0.1
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.727 MDCK Permeability: 0.00002090
Pgp-inhibitor: 0.133 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.229
30% Bioavailability (F30%): 0.024

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.978 Plasma Protein Binding (PPB): 69.67%
Volume Distribution (VD): 2.009 Fu: 30.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.975
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.801
CYP2C9-inhibitor: 0.08 CYP2C9-substrate: 0.022
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.096
CYP3A4-inhibitor: 0.136 CYP3A4-substrate: 0.918

ADMET: Excretion

Clearance (CL): 2.856 Half-life (T1/2): 0.566

ADMET: Toxicity

hERG Blockers: 0.061 Human Hepatotoxicity (H-HT): 0.5
Drug-inuced Liver Injury (DILI): 0.079 AMES Toxicity: 0.646
Rat Oral Acute Toxicity: 0.936 Maximum Recommended Daily Dose: 0.915
Skin Sensitization: 0.938 Carcinogencity: 0.928
Eye Corrosion: 0.005 Eye Irritation: 0.082
Respiratory Toxicity: 0.936
*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.