Natural Product: ENC003143

NPs Basic Information

Download MOL File
Name
Acrostalic acid
Molecular Formula C16H24O4
IUPAC Name*
(1S,4aR,5S,8aR)-5-(carboxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CC(=O)O)(C)C(=O)O
InChI
InChI=1S/C16H24O4/c1-10-5-6-12-15(2,11(10)9-13(17)18)7-4-8-16(12,3)14(19)20/h11-12H,1,4-9H2,2-3H3,(H,17,18)(H,19,20)/t11-,12+,15+,16-/m0/s1
InChIKey
PWMWTNKJRHUMOB-OJDYBEQGSA-N
Synonyms
Acrostalic acid; 55306-07-5
CAS NA
PubChem CID 101281322
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Dicarboxylic acids and de
          • Direct Parent: Dicarboxylic acids and de

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: 280.36 ALogp: 2.8
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.764

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.93 MDCK Permeability: 0.00002820
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.186 Plasma Protein Binding (PPB): 64.21%
Volume Distribution (VD): 0.294 Fu: 34.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.233
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.428
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.13
CYP3A4-inhibitor: 0.037 CYP3A4-substrate: 0.041

ADMET: Excretion

Clearance (CL): 1.108 Half-life (T1/2): 0.785

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.144
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.666 Maximum Recommended Daily Dose: 0.538
Skin Sensitization: 0.199 Carcinogencity: 0.525
Eye Corrosion: 0.954 Eye Irritation: 0.772
Respiratory Toxicity: 0.878
*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.