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1,5,9-cyclododecatriene
- Family: Plantae - Piperaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | C1C/C=C\CC/C=C\CC/C=C\1 |
|---|---|
| InChI | InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7-,10-8- |
| InChIKey | ZOLLIQAKMYWTBR-MOLCZBCNSA-N |
| Formula | C12H18 |
| HBA | 0 |
| HBD | 0 |
| MW | 162.28 |
| Rotatable Bonds | 0 |
| TPSA | 0.0 |
| LogP | 4.01 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 162.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Piper capense | Piperaceae | Plantae | 247681 |
Showing of synonyms
1,5,9-cyclododecatriene
1,5,9-Cyclododecatriene (Z,E,E)
HSDB 6481
EINECS 225-533-8
NSC 72433
UN2518
AI3-26695
4904-61-4
6Q5S1IRJ4Q
DTXCID5065308
DTXSID8027581
EC 225-533-8
NSC-72433
C-CDDT
(Z,E,E)CDT
1,5,9Cyclododecatriene (Z,E,E)
Cis,trans,trans-Cyclododeca-1,5,9,triene
TRANS, TRANS, CIS-CYCLODODECATRIENE
225-533-8
Triene
1,5,9-Cyclododecatriene, (Z,Z,Z)-
UNII-N0YIL178LP
4736-48-5
N0YIL178LP
(Z,Z,Z)-Cyclododeca-1,5,9-triene
Cis,cis,cis-Cyclododeca-1,5,9-triene
1,5,9-Cyclododecatriene, (1Z,5Z,9Z)-
(Z,E,E)-CDT
(1Z,5Z,9Z)-cyclododeca-1,5,9-triene
CDT (VAN)
UNII-6Q5S1IRJ4Q
Trans-1,5,9-cyclododecatriene
(1Z,5Z,9Z)-1,5,9-Cyclododecatriene
1,5,9-Cyclooctatriene
Trans,trans,trans-1,5,9-Cyclododecatriene, 97%, stab. with 30-50ppm 4-tert-butylcatechol
Cyclododeca-1cis,5cis,9cis-triene
Tox21_300401
AKOS015913186
UN 2518
1,5,9-Cyclododecatriene, cis,cis,cis-
NCGC00254420-01
CAS-4904-61-4
Cis,trans,trans-Cyclododeca-1,5,9-triene
1,5,9-Cyclododecatriene [UN2518] [Poison]
Q161541
- Debebe E, Dessalegn T, et al. (2018). Chemical constituents and antioxidant activities of the fruits extracts of Piper capense. Bull. Chem. Soc. Ethiop. 2018, 32(1), 167-174. [View]
CPRiL:
14732
SMILES: C1=CCCC=CCCC=CCC1
Level: 0
Mol. Weight: 162.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.17
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.33
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.02
- Plasma Protein Binding
- 36.34
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- 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
- 7.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.63
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.75
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.19
- 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
- 2.66
- Rat (Acute)
- 2.06
- Rat (Chronic Oral)
- 2.01
- Fathead Minnow
- 4.09
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 238.32
- Hydration Free Energy
- -0.68
- Log(D) at pH=7.4
- 2.38
- Log(P)
- 5.04
- Log S
- -4.91
- Log(Vapor Pressure)
- -0.96
- Melting Point
- -40.23
- pKa Acid
- 10.46
- pKa Basic
- 6.96
No predicted protein targets found for this compound.