Natural Product: ENC003371

NPs Basic Information

Download MOL File
Name
(2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanoic acid
Molecular Formula C10H16O2
IUPAC Name*
(2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanoic acid
SMILES
CC1=CC[C@@H](CC1)[C@@H](C)C(=O)O
InChI
InChI=1S/C10H16O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3,8-9H,4-6H2,1-2H3,(H,11,12)/t8-,9+/m1/s1
InChIKey
QOGOGJNRMJOCKH-BDAKNGLRSA-N
Synonyms
CHEBI:141292; (+)-(4R,8R)-Delta(1)-p-menthen-9-carboxylic acid; (2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanoic acid; (2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propionic acid
CAS NA
PubChem CID 131142768
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Menthane monoterpenoids

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: 168.23 ALogp: 2.2
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.695 MDCK Permeability: 0.00002200
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.693 Plasma Protein Binding (PPB): 94.33%
Volume Distribution (VD): 0.504 Fu: 5.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.049 CYP1A2-substrate: 0.223
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.517
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.916
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.215
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.077

ADMET: Excretion

Clearance (CL): 6.025 Half-life (T1/2): 0.86

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.546
Drug-inuced Liver Injury (DILI): 0.191 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.053
Skin Sensitization: 0.465 Carcinogencity: 0.714
Eye Corrosion: 0.933 Eye Irritation: 0.986
Respiratory Toxicity: 0.141
*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
ENC001066 0.439 D03KEK 0.267
ENC000555 0.439 D09PUL 0.250
ENC000511 0.419 D08QGD 0.243
ENC001296 0.386 D0I0EG 0.232
ENC001455 0.339 D06PSS 0.231
ENC002339 0.333 D0DZ3X 0.227
ENC001981 0.327 D08HZC 0.205
ENC003255 0.327 D06YPU 0.203
ENC001641 0.327 D0B5LF 0.203
ENC001903 0.327 D01CKY 0.202
*Note: the compound similarity was calculated by RDKIT.