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Tricyclene
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | CC12C3C1CC(C2(C)C)C3 |
|---|---|
| InChI | InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 |
| InChIKey | RRBYUSWBLVXTQN-UHFFFAOYSA-N |
| Formula | C10H16 |
| HBA | 0 |
| HBD | 0 |
| MW | 136.24 |
| Rotatable Bonds | 0 |
| TPSA | 0.0 |
| LogP | 2.69 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 136.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
| 2 | Cupressus arizonica | Cupressaceae | Plantae | 49011 |
Showing of synonyms
Tricyclene
508-32-7
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane
Tricyclene (VAN)
SA0ARA1GHB
Alpha-Tricyclene
NSC 86978
UNII-SA0ARA1GHB
EINECS 208-083-7
NSC-86978
1,7,7-Trimethyltricyclo(2.2.1.02,6)heptane
1,7,7-Trimethyltricyclo(2.2.1.0(sup2,6))heptane
Tricyclo(2.2.1.02,6)heptane, 1,7,7-trimethyl-
Tricyclo[2.2.1.02,6]heptane, 1,7,7-trimethyl-
AI3-26465
CHEBI:64266
DTXSID90858714
1,7,7-trimethyltricyclo[2.2.1.0(2,6)]heptane
Tricyclo[2.2.1.0(2,6)]heptane, 1,7,7-trimethyl-
1,7,7-Trimethyl-Tricyclo(2.2.1.02,6)heptane
1,7,7-Trimethyl-Tricyclo[2.2.1.02,6]heptane
1,7,7-Trimethyl-tricyclo[2.2.1.0*2,6*]heptane
1,7,7-Trimethyltricyclo[2.2.1.0(sup2,6)]heptane
1,7,7-trimethyltricyclo(2.2.1.0(2,6))heptane
1,7,7-Trimethyl-tricyclo(2.2.1.0*2,6*)heptane
Tricyclo(2.2.1.0(2,6))heptane, 1,7,7-trimethyl-
Tricyclane
DTXCID80809457
Rrbyuswblvxtqn-uhfffaoysa-n
Cyclene
1,1,7-Trimethyltricyclo(2.2.1.0(2.6))heptane
1,7,7-Trimethyltricyclo[2.2.1.0,2,6]heptane
1,7,7-trimethyl-tricyclo[2.2.1.0{2,6}]heptane
1,7,7-Trimethyl-Tricyclo[2.2.1.0(2,6)]heptane
Teresantanane
Tricyclene, 99%
NSC86978
LMPR0102130001
Tricyclo[2.2.1.02, 1,7,7-trimethyl-
NS00020521
C20241
1,7,7-trimethyltricyclo[2.2.1.0?,?]heptane
2,3,3-trimethyltricyclo[2.2.1.02,6]heptane
1,7-Trimethyltricyclo[2.2.1.0(sup2,6)]heptane
Q27133173
- Cheraif I, Jannet HB, et al. (2007). Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene. Biochemical Systematics and Ecology,2007,35,813 -820. [View]
- Belhattab R, Amor L, et al. (2014). Essential oil from Artemisia herba-alba Asso grown wild in Algeria: variability assessment and comparison with an updated literature survey.. Arabian Journal of Chemistry,2014,7,243-251. [View]
No compound-protein relationship available.
SMILES: C12C3C1CC(C2)C3
Level: 0
Mol. Weight: 136.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.42
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.9
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.7
- Plasma Protein Binding
- 10.75
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.4
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- 2.22
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.15
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.67
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.51
- Rat (Acute)
- 1.55
- Rat (Chronic Oral)
- 1.04
- Fathead Minnow
- 3.84
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 157.62
- Hydration Free Energy
- 0.36
- Log(D) at pH=7.4
- 2.6
- Log(P)
- 3.91
- Log S
- -3.99
- Log(Vapor Pressure)
- 0.47
- Melting Point
- 65.89
- pKa Acid
- 12.22
- pKa Basic
- 9.31
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7382 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7382 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7368 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7368 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7365 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7365 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7318 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7318 |
| NPC intracellular cholesterol transporter 1 | O15118 | NPC1_HUMAN | Homo sapiens | 2 | 0.7306 |
| NPC intracellular cholesterol transporter 1 | O15118 | NPC1_HUMAN | Homo sapiens | 2 | 0.7306 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7294 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7294 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7221 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7221 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 2 | 0.7081 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 2 | 0.7081 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7073 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7073 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7069 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7069 |