NPs Basic Information

Name
Terpinolene
Molecular Formula C10H16
IUPAC Name*
1-methyl-4-propan-2-ylidenecyclohexene
SMILES
CC1=CCC(=C(C)C)CC1
InChI
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
InChIKey
MOYAFQVGZZPNRA-UHFFFAOYSA-N
Synonyms
TERPINOLENE; 586-62-9; Isoterpinene; Terpinolen; alpha-Terpinolene; p-Mentha-1,4(8)-diene; 4-Isopropylidene-1-methylcyclohexene; 1,4(8)-p-Menthadiene; Nofmer TP; Cyclohexene, 1-methyl-4-(1-methylethylidene)-; Tereben; p-Menth-1,4(8)-diene; 1,4(8)-Terpadiene; 1-Methyl-4-(1-methylethylidene)cyclohexene; 1-Methyl-4-isopropylidene-1-cyclohexene; FEMA No. 3046; 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene; 1-methyl-4-propan-2-ylidenecyclohexene; p-Meth-1-en-8-yl-formate; 4-isopropylidene-1-methyl-cyclohexene; 1-Methyl-4-(1-methylethylidene)-1-cyclohexene; .gamma.-Terpinolene; delta-Terpinene; 1-methyl-4-(propan-2-ylidene)cyclohexene; CHEBI:9457; N9830X5KSL; Cyclohexene, 3-methyl-6-(1-methylethylidene)- (9CI); 1-methyl-4-(propan-2-ylidene)cyclohexene p-mentha-1,4(8)-diene; FEMA Number 3046; HSDB 5702; EINECS 209-578-0; UN2541; 1-METHYL-4-PROPAN-2-YLIDENE-CYCLOHEXENE; UNII-N9830X5KSL; AI3-24378; alpha -Terpinolene; .alpha.-Terpinolene; MFCD00049191; .alpha.- Terpinolen; Terpinolene 95 PFP; Terpinolene, >=90%; TERPINOLENE with GC; 1,4(8)-paramenthadiene; DSSTox_CID_7222; TERPINOLENE 95 C; TERPINOLENE [FHFI]; TERPINOLENE [HSDB]; bmse000504; EC 209-578-0; DSSTox_RID_78355; DSSTox_GSID_27222; CHEMBL454697; Terpinolene, analytical standard; DTXSID0027222; FEMA 3046; ZINC968225; Tox21_303268; AKOS028108377; LMPR0102090062; Terpinolene, technical, >=85% (GC); UN 2541; Terpinolene, purum, >=95.0% (GC); NCGC00256963-01; CAS-586-62-9; DB-053242; Terpinolene 1000 microg/mL in Isopropanol; 1-methyl-4-(1-methylethylidene)-cyclohexene; FT-0632449; T0817; Terpinolene [UN2541] [Flammable liquid]; C06075; EN300-125038; 1-Methyl-4-(1-methylethylidene)-1-cyclohexene #; 1-Methyl-4-(1-methylethylidene)cyclohexene, 9CI; Q-201793; Q2405051; 9LR
CAS 586-62-9
PubChem CID 11463
ChEMBL ID CHEMBL454697
*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: 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: 1
Heavy Atoms: 10 QED Weighted: 0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.428 MDCK Permeability: 0.00001690
Pgp-inhibitor: 0.159 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.96
30% Bioavailability (F30%): 0.818

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.314 Plasma Protein Binding (PPB): 95.54%
Volume Distribution (VD): 5.905 Fu: 4.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.925 CYP1A2-substrate: 0.263
CYP2C19-inhibitor: 0.361 CYP2C19-substrate: 0.602
CYP2C9-inhibitor: 0.345 CYP2C9-substrate: 0.867
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.254
CYP3A4-inhibitor: 0.04 CYP3A4-substrate: 0.208

ADMET: Excretion

Clearance (CL): 14.741 Half-life (T1/2): 0.416

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.213
Drug-inuced Liver Injury (DILI): 0.185 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.032
Skin Sensitization: 0.597 Carcinogencity: 0.874
Eye Corrosion: 0.483 Eye Irritation: 0.977
Respiratory Toxicity: 0.02
*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
ENC001484 0.545 D0S7WX 0.183
ENC001813 0.388 D03KEK 0.182
ENC000901 0.368 D02DGU 0.178
ENC000555 0.350 D0G3PI 0.178
ENC001066 0.350 D00DKK 0.178
ENC000963 0.350 D0O1UZ 0.169
ENC000198 0.317 D0WO8W 0.167
ENC000197 0.317 D07BSQ 0.167
ENC001641 0.308 D0W6DG 0.164
ENC001981 0.308 D0V2JK 0.161
*Note: the compound similarity was calculated by RDKIT.