NPs Basic Information

Name
Anteaglonialide A
Molecular Formula C20H20O6
IUPAC Name*
(4S,5S)-4-hydroxy-5-[(1'S,5'R)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclohexane]-1'-yl]oxolan-2-one
SMILES
C1CC2([C@@H](C[C@@H]1O)[C@H]3[C@H](CC(=O)O3)O)OC4=CC=CC5=C4C(=CC=C5)O2
InChI
InChI=1S/C20H20O6/c21-12-7-8-20(13(9-12)19-14(22)10-17(23)24-19)25-15-5-1-3-11-4-2-6-16(26-20)18(11)15/h1-6,12-14,19,21-22H,7-10H2/t12-,13+,14+,19+/m1/s1
InChIKey
JGGAIMHFJGEJKE-BZIRYSOJSA-N
Synonyms
Anteaglonialide A; J3.514.330K
CAS NA
PubChem CID 132560711
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthalenes

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: 356.4 ALogp: 2.4
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 85.2 Aromatic Rings: 5
Heavy Atoms: 26 QED Weighted: 0.765

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.221 MDCK Permeability: 0.00004010
Pgp-inhibitor: 0.026 Pgp-substrate: 0.985
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.142

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.852 Plasma Protein Binding (PPB): 92.84%
Volume Distribution (VD): 0.832 Fu: 6.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.4 CYP1A2-substrate: 0.085
CYP2C19-inhibitor: 0.32 CYP2C19-substrate: 0.184
CYP2C9-inhibitor: 0.342 CYP2C9-substrate: 0.693
CYP2D6-inhibitor: 0.052 CYP2D6-substrate: 0.151
CYP3A4-inhibitor: 0.625 CYP3A4-substrate: 0.311

ADMET: Excretion

Clearance (CL): 13.618 Half-life (T1/2): 0.471

ADMET: Toxicity

hERG Blockers: 0.233 Human Hepatotoxicity (H-HT): 0.935
Drug-inuced Liver Injury (DILI): 0.23 AMES Toxicity: 0.234
Rat Oral Acute Toxicity: 0.573 Maximum Recommended Daily Dose: 0.924
Skin Sensitization: 0.223 Carcinogencity: 0.888
Eye Corrosion: 0.003 Eye Irritation: 0.045
Respiratory Toxicity: 0.93
*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.