Natural Product: ENC003243

NPs Basic Information

Download MOL File
Name
Periconianone B
Molecular Formula C15H18O4
IUPAC Name*
(2R)-2-[(2S,8S,8aR)-8,8a-dimethyl-3,7-dioxo-2,8-dihydro-1H-naphthalen-2-yl]propanoic acid
SMILES
C[C@@H]1C(=O)C=CC2=CC(=O)[C@@H](C[C@]12C)[C@@H](C)C(=O)O
InChI
InChI=1S/C15H18O4/c1-8(14(18)19)11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)17/h4-6,8-9,11H,7H2,1-3H3,(H,18,19)/t8-,9-,11+,15-/m1/s1
InChIKey
KPMUWCKKPUHCGG-LIEMUPCESA-N
Synonyms
Periconianone B; CHEMBL3753914
CAS NA
PubChem CID 102231299
ChEMBL ID CHEMBL3753914
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Eremophilane, 8,9-secoere

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: 1.4
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 71.4 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.83

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.061 MDCK Permeability: 0.00002670
Pgp-inhibitor: 0.047 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.045 Plasma Protein Binding (PPB): 85.75%
Volume Distribution (VD): 0.318 Fu: 8.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.066 CYP1A2-substrate: 0.674
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.102
CYP2C9-inhibitor: 0.083 CYP2C9-substrate: 0.376
CYP2D6-inhibitor: 0.06 CYP2D6-substrate: 0.235
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.194

ADMET: Excretion

Clearance (CL): 2.101 Half-life (T1/2): 0.91

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.257
Drug-inuced Liver Injury (DILI): 0.726 AMES Toxicity: 0.65
Rat Oral Acute Toxicity: 0.236 Maximum Recommended Daily Dose: 0.12
Skin Sensitization: 0.233 Carcinogencity: 0.829
Eye Corrosion: 0.005 Eye Irritation: 0.103
Respiratory Toxicity: 0.373
*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.