NPs Basic Information

Name
(3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione
Molecular Formula C16H18O6
IUPAC Name*
(3R,5R,9S)-15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.03,5]heptadeca-1(13),14,16-triene-2,11-dione
SMILES
C[C@H]1CCC[C@@H]2[C@@H](O2)C(=O)C3=C(CC(=O)O1)C=C(C=C3O)O
InChI
InChI=1S/C16H18O6/c1-8-3-2-4-12-16(22-12)15(20)14-9(6-13(19)21-8)5-10(17)7-11(14)18/h5,7-8,12,16-18H,2-4,6H2,1H3/t8-,12+,16+/m0/s1
InChIKey
BVDHPBILFRQGEC-FUEZOXIYSA-N
Synonyms
10,11-Epoxycurvularin; CHEMBL3983467; ZINC100061686
CAS NA
PubChem CID 98050296
ChEMBL ID CHEMBL3983467
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl alkyl ketones

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: 306.31 ALogp: 2.4
HBD: 2 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 96.4 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.564

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.866 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.006 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.447

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.199 Plasma Protein Binding (PPB): 78.32%
Volume Distribution (VD): 0.599 Fu: 14.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.409 CYP1A2-substrate: 0.095
CYP2C19-inhibitor: 0.173 CYP2C19-substrate: 0.074
CYP2C9-inhibitor: 0.282 CYP2C9-substrate: 0.822
CYP2D6-inhibitor: 0.607 CYP2D6-substrate: 0.233
CYP3A4-inhibitor: 0.645 CYP3A4-substrate: 0.195

ADMET: Excretion

Clearance (CL): 12.654 Half-life (T1/2): 0.762

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.186
Drug-inuced Liver Injury (DILI): 0.867 AMES Toxicity: 0.435
Rat Oral Acute Toxicity: 0.705 Maximum Recommended Daily Dose: 0.756
Skin Sensitization: 0.633 Carcinogencity: 0.683
Eye Corrosion: 0.005 Eye Irritation: 0.065
Respiratory Toxicity: 0.448
*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.