Natural Product: ENC000333

NPs Basic Information

Download MOL File
Name
Pinonic acid
Molecular Formula C10H16O3
IUPAC Name*
2-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid
SMILES
CC(=O)C1CC(C1(C)C)CC(=O)O
InChI
InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)
InChIKey
SIZDUQQDBXJXLQ-UHFFFAOYSA-N
Synonyms
Pinonic acid; 473-72-3; 2-(3-acetyl-2,2-dimethylcyclobutyl)acetic acid; 61826-55-9; cis-Pinonic acid; Cyclobutaneacetic acid, 3-acetyl-2,2-dimethyl-; NSC29469; NSC609391; NSC 29469; Cyclobutaneacetic acid,2-dimethyl-; cis-3-Acetyl-2,2-dimethylcyclobutylacetic acid; EINECS 207-471-3; AI3-19190; 3-ACETYL-2,2-DIMETHYLCYCLOBUTANEACETIC ACID; (+) Pinonic acid; (+)-Pinonic acid; SCHEMBL611079; DTXSID60874123; NSC46248; NSC96748; NSC 45643; NSC-29469; NSC-46248; NSC-96748; AKOS004120644; NSC-609391; SB45648; CS-0345782; EN300-296222; (3-acetyl-2,2-dimethyl-cyclobutyl)-acetic acid
CAS 473-72-3
PubChem CID 10130
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: Ketones

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: 184.23 ALogp: 1.0
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 54.4 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.732

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.002 MDCK Permeability: 0.00008630
Pgp-inhibitor: 0.005 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.395 Plasma Protein Binding (PPB): 49.70%
Volume Distribution (VD): 0.2 Fu: 51.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.107
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.287
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.981
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.312
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.137

ADMET: Excretion

Clearance (CL): 13.93 Half-life (T1/2): 0.71

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.12
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.141
Skin Sensitization: 0.173 Carcinogencity: 0.051
Eye Corrosion: 0.993 Eye Irritation: 0.983
Respiratory Toxicity: 0.722
*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
ENC001350 0.322 D0G4JI 0.278
ENC005521 0.319 D06XGW 0.234
ENC005547 0.313 D0A8CJ 0.234
ENC002902 0.313 D06VNK 0.233
ENC003143 0.303 D02KJX 0.233
ENC003152 0.291 D04SFH 0.232
ENC000061 0.278 D00VZZ 0.228
ENC000830 0.276 D0P2IW 0.224
ENC004124 0.273 D0Z4NI 0.220
ENC001166 0.273 D0F1GS 0.220
*Note: the compound similarity was calculated by RDKIT.