NPs Basic Information

Name
3-Carene
Molecular Formula C10H16
IUPAC Name*
3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
SMILES
CC1=CCC2C(C1)C2(C)C
InChI
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChIKey
BQOFWKZOCNGFEC-UHFFFAOYSA-N
Synonyms
3-Carene; 13466-78-9; 3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene; Delta-3-Carene; Car-3-ene; Carene; Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-; Delta-car-3-ene; (+-)-delta3-Carene; (+-)-3-Carene; CHEBI:35661; Bicyclo(4.1.0)hept-3-ene, 3,7,7(or 4,7,7)-trimethyl-; 3,7,7-Trimethylbicyclo[4.1.0]-3-heptene; 3,7,7-trimethyl-bicyclo[4.1.0]hept-3-ene; 74806-04-5; Bicyclo[4.1.0]hept-3-ene, 3,7,7(or 4,7,7)-trimethyl-; (+)Car-3-ene; .delta. 3-carene; 3-.delta.-Carene; DELTA3-Carene; .DELTA.-caR-3-ene; 4,7,7-Trimethyl-3-norcarene; alpha-Carene; 3,7,7-trimethyl bicyclohept-3-ene; 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene; 3-delta-Carene; Delta(3)-Carene; carene (delta-3-); 3,7,7(or 4,7,7)-Trimethylbicyclo(4.1.0)hept-3-ene; delta-3-Carene (GC); 3-Carene, 90%; Delta 3 Carene 90 PF; 3-Carene, >=90%; Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-, (1S)-; DSSTox_CID_27462; DSSTox_RID_82362; DSSTox_GSID_47462; 3-Carene, analytical standard; CHEMBL506854; DTXSID4047462; HY-N6663; Tox21_302632; MFCD00001315; s5595; AKOS015840953; CCG-266136; NCGC00256842-01; AS-80902; CAS-13466-78-9; DB-063033; CS-0083202; FT-0624500; FT-0651899; E77192; EN300-173315; W-110341
CAS 13466-78-9
PubChem CID 26049
ChEMBL ID CHEMBL506854
*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: Bicyclic monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 136.23 ALogp: 2.8
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.444

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.307 MDCK Permeability: 0.00002100
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.125
30% Bioavailability (F30%): 0.127

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.804 Plasma Protein Binding (PPB): 91.52%
Volume Distribution (VD): 3.601 Fu: 11.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.706 CYP1A2-substrate: 0.324
CYP2C19-inhibitor: 0.339 CYP2C19-substrate: 0.839
CYP2C9-inhibitor: 0.275 CYP2C9-substrate: 0.77
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.448
CYP3A4-inhibitor: 0.045 CYP3A4-substrate: 0.23

ADMET: Excretion

Clearance (CL): 16.061 Half-life (T1/2): 0.132

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.172
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.155
Skin Sensitization: 0.785 Carcinogencity: 0.147
Eye Corrosion: 0.941 Eye Irritation: 0.98
Respiratory Toxicity: 0.266
*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.