Natural Product: ENC005083

NPs Basic Information

Download MOL File
Name
Endostemonine G
Molecular Formula C11H15NO5
IUPAC Name*
3-hydroxy-5-(1H-pyrrole-2-carbonyloxy)hexanoicacid
SMILES
CC(CC(O)CC(=O)O)OC(=O)c1ccc[nH]1
InChI
InChI=1S/C11H15NO5/c1-7(5-8(13)6-10(14)15)17-11(16)9-3-2-4-12-9/h2-4,7-8,12-13H,5-6H2,1H3,(H,14,15)/t7-,8-/m1/s1
InChIKey
KRLUQMXTMVRXIG-HTQZYQBOSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Hydroxy acids and derivat
        • Subclass: Medium-chain hydroxy acid
          • Direct Parent: Medium-chain hydroxy acid

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: 241.24 ALogp: 0.8
HBD: 3 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 99.6 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.651 MDCK Permeability: 0.00016266
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.076 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.922 Plasma Protein Binding (PPB): 22.20%
Volume Distribution (VD): 0.174 Fu: 59.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.062
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.973
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.158
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.086

ADMET: Excretion

Clearance (CL): 9.981 Half-life (T1/2): 0.91

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.142
Drug-inuced Liver Injury (DILI): 0.279 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.63
Skin Sensitization: 0.11 Carcinogencity: 0.075
Eye Corrosion: 0.457 Eye Irritation: 0.97
Respiratory Toxicity: 0.296
*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.