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1,7-diepi-alpha-cedrene
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC1CCC2C31CC1OC1(C(C3)C2(C)C)C |
|---|---|
| InChI | InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3 |
| InChIKey | HZRFVTRTTXBHSE-UHFFFAOYSA-N |
| Formula | C15H24O |
| HBA | 1 |
| HBD | 0 |
| MW | 220.36 |
| Rotatable Bonds | 0 |
| TPSA | 12.53 |
| LogP | 3.63 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 220.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
Showing of synonyms
1,7-diepi-alpha-cedrene
Alpha-Cedrene epoxide
Andrane
Cedr-8-ene epoxide
Cedrane, 8,9-epoxide
NSC 371728
EINECS 249-717-2
AI3-36592
2H-2a,7-Methanoazuleno[5,6-b]oxirene, octahydro-3,6,6,7a-tetramethyl-
DTXSID30860119
2H-2a,7-Methanoazuleno(5,6-b)oxirene, octahydro-3,6,6,7a-tetramethyl-
2H-2a,7-Methanoazuleno(5,6-b)oxirene, octahydro-3,6,6,7a-tetramethyl-, (1aS,2aR,3R,5aS,7R,7aR)-
Octahydro-3,6,6,7a-tetramethyl-2H-2a,7-methanoazuleno(5,6-b)oxirene
2H-2a,7-Methanoazuleno[5,6-b]oxirene, octahydro-3,6,6,7a-tetramethyl-, (1aS,2aR,3R,5aS,7R,7aR)-
Octahydro-3,6,6,7a-tetramethyl-2H-2a,7-methanoazuleno[5,6-b]oxirene
DTXCID90210439
249-717-2
2H-2a,7-Methanoazuleno5,6-boxirene, octahydro-3,6,6,7a-tetramethyl-, (1aS,2aR,3R,5aS,7R,7aR)-
8,9-Epoxycedrane
Cedrene epoxide
8,9-Epoxy-cedrane
29597-36-2
Cedrane, 8,9alpha-epoxy-
13567-39-0
EINECS 236-971-4
2,6,6,8-tetramethyl-9-oxatetracyclo[5.4.1.01,5.08,10]dodecane
(1aS-(1aalpha,2abeta,3aalpha,5aalpha,7beta,7aalpha))-Octahydro-3,6,6,7a-tetramethyl-2H-2a,7-methanoazuleno(5,6-b)oxirane
Di-epi-cedrenoxide
(1AS-(1aalpha,2abeta,3alpha,5aalpha,7beta,7aalpha))-octahydro-3,6,6,7a-tetramethyl-2H-2a,7-methanoazuleno(5,6-b)oxirene
.alpha.-Cedrene epoxide
Diepi-.alpha.-cedrene epoxide
Cedrene oxide
.alpha.-Cedrene oxide
.alpha.-Cedren epoxide
SCHEMBL1640421
CHEBI:167349
NSC371728
AKOS015901736
NSC-371728
NS00012083
Q67879665
- Piovetti L, Francisco C, et al. (1981). Volatile constituents of Cupressus dupreziana and the sesquiterpenes of Cupressus sempervirens. Phytochemistry,1981,20(6),1299-1302. [View]
No compound-protein relationship available.
SMILES: C1C(O2)C2C(C3)CC(C134)CCC4
Level: 0
Mol. Weight: 220.36 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.99
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.31
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.0
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.15
- Plasma Protein Binding
- 0.65
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 19.01
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.74
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.46
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.8
- 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
- 3.48
- Rat (Acute)
- 1.34
- Rat (Chronic Oral)
- 0.79
- Fathead Minnow
- 4.39
- 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
- 269.03
- Hydration Free Energy
- -1.54
- Log(D) at pH=7.4
- 4.41
- Log(P)
- 4.42
- Log S
- -4.21
- Log(Vapor Pressure)
- -1.86
- Melting Point
- 107.06
- pKa Acid
- 9.02
- pKa Basic
- 7.44
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8851 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8851 |
| Abscisic acid receptor PYL10 | Q8H1R0 | PYL10_ARATH | Arabidopsis thaliana | 3 | 0.8128 |
| Abscisic acid receptor PYL10 | Q8H1R0 | PYL10_ARATH | Arabidopsis thaliana | 3 | 0.8128 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.8051 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.8051 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7529 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7529 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7126 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7126 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7113 |
| Progesterone receptor | P06401 | PRGR_HUMAN | Homo sapiens | 2 | 0.7113 |
| Endoplasmin, putative | Q8I0V4 | Q8I0V4_PLAF7 | Plasmodium falciparum | 3 | 0.7102 |
| Endoplasmin, putative | Q8I0V4 | Q8I0V4_PLAF7 | Plasmodium falciparum | 3 | 0.7102 |