NPs Basic Information

Name
Chaetospirolactone
Molecular Formula C14H16O4
IUPAC Name*
(3R,5R)-3-hydroxy-7,8-bis[(E)-prop-1-enyl]-1-oxaspiro[4.4]non-7-ene-2,9-dione
SMILES
C/C=C/C1=C(C(=O)[C@@]2(C1)C[C@H](C(=O)O2)O)/C=C/C
InChI
InChI=1S/C14H16O4/c1-3-5-9-7-14(8-11(15)13(17)18-14)12(16)10(9)6-4-2/h3-6,11,15H,7-8H2,1-2H3/b5-3+,6-4+/t11-,14-/m1/s1
InChIKey
XEMRXEYFLUVEGM-AIUSXAPHSA-N
Synonyms
Chaetospirolactone
CAS NA
PubChem CID 139591367
ChEMBL ID NA
*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: Alpha-acyloxy 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: 248.27 ALogp: 1.5
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 63.6 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.759

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.553 MDCK Permeability: 0.00002270
Pgp-inhibitor: 0.005 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.067 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.033

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.909 Plasma Protein Binding (PPB): 83.43%
Volume Distribution (VD): 1.008 Fu: 16.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.174 CYP1A2-substrate: 0.162
CYP2C19-inhibitor: 0.163 CYP2C19-substrate: 0.853
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.241
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.622
CYP3A4-inhibitor: 0.044 CYP3A4-substrate: 0.362

ADMET: Excretion

Clearance (CL): 4.659 Half-life (T1/2): 0.731

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.472
Drug-inuced Liver Injury (DILI): 0.846 AMES Toxicity: 0.084
Rat Oral Acute Toxicity: 0.113 Maximum Recommended Daily Dose: 0.853
Skin Sensitization: 0.951 Carcinogencity: 0.857
Eye Corrosion: 0.005 Eye Irritation: 0.069
Respiratory Toxicity: 0.336
*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.