Natural Product: ENC000896

NPs Basic Information

Download MOL File
Name
Bicyclo[2.2.2]octane-1-carboxylic acid
Molecular Formula C9H14O2
IUPAC Name*
bicyclo[2.2.2]octane-1-carboxylic acid
SMILES
C1CC2(CCC1CC2)C(=O)O
InChI
InChI=1S/C9H14O2/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2,(H,10,11)
InChIKey
PUNFICOCZAPAJV-UHFFFAOYSA-N
Synonyms
Bicyclo[2.2.2]octane-1-carboxylic acid; 699-55-8; Bicyclo(2.2.2)octane-1-carboxylic acid; UWD2HS8EZZ; MFCD00218755; NSC-143953; bicyclo[2.2.2]octane-4-carboxylic acid; UNII-UWD2HS8EZZ; SCHEMBL587339; BDBM36205; DTXSID40220184; ZINC1727617; bicyclo[2.2.2]octane-1-carboxylic; NSC143953; AKOS016001404; CS-W008717; GS-6029; NSC 143953; SB12138; Bicyclo[2.2.2]octane-1-carboxylicacid; SY143052; Bicyclo[2.2.2]octane-1-carboxylic acicd; FT-0699418; EN300-106638; Bicyclo[2.2.2]octane-l-carboxylic acid (222); A866710; Z1262510557
CAS 699-55-8
PubChem CID 136534
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: Carboxylic acids
          • Direct Parent: Carboxylic acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 154.21 ALogp: 2.1
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 3
Heavy Atoms: 11 QED Weighted: 0.63

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.846 MDCK Permeability: 0.00001180
Pgp-inhibitor: 0.01 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.888 Plasma Protein Binding (PPB): 64.05%
Volume Distribution (VD): 0.344 Fu: 37.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.077 CYP1A2-substrate: 0.455
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.429
CYP2C9-inhibitor: 0.088 CYP2C9-substrate: 0.103
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.096
CYP3A4-inhibitor: 0.045 CYP3A4-substrate: 0.107

ADMET: Excretion

Clearance (CL): 0.762 Half-life (T1/2): 0.548

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.618
Drug-inuced Liver Injury (DILI): 0.023 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.053 Maximum Recommended Daily Dose: 0.102
Skin Sensitization: 0.047 Carcinogencity: 0.412
Eye Corrosion: 0.965 Eye Irritation: 0.979
Respiratory Toxicity: 0.73
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002923 0.258 D05HXX 0.271
ENC003162 0.257 D0J0ZS 0.255
ENC001278 0.256 D04URO 0.246
ENC000592 0.241 D0DZ3X 0.233
ENC003143 0.235 D03QIP 0.233
ENC003725 0.235 D0B4RU 0.218
ENC003050 0.226 D00VZZ 0.218
ENC001071 0.225 D07QKN 0.212
ENC005521 0.224 D0Z1XD 0.211
ENC004661 0.224 D0CK3G 0.208
*Note: the compound similarity was calculated by RDKIT.