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Cedrol
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Alcohol
| Canonical Smiles | C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O |
|---|---|
| InChI | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1 |
| InChIKey | SVURIXNDRWRAFU-OGMFBOKVSA-N |
| Formula | C15H26O |
| HBA | 1 |
| HBD | 1 |
| MW | 222.37 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 3.61 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 222.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cupressus dupreziana | Cupressaceae | Plantae | 329083 |
| 2 | Tetraclinis articulata | Cupressaceae | Plantae | 13717 |
| 3 | Tetraclinis articulata | Cupressaceae | Plantae | 13717 |
| 4 | Cupressus arizonica | Cupressaceae | Plantae | 49011 |
Showing of synonyms
Cedrol
(+)-Cedrol
77-53-2
Alpha-Cedrol
Cedar camphor
Cedrol (natural)
(8R)-cedran-8-ol
8-betaH-Cedran-8-ol
.alpha.-Cedrol
EINECS 201-035-6
NSC 403883
UNII-63ZM9703BO
CYPRESS CAMPHOR
DTXSID1041269
CHEBI:10217
AI3-02178
63ZM9703BO
CEDROL [MI]
NSC-403883
[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol
DTXCID9021269
FEMA NO. 4503
HSDB 8265
(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-ol
(3R-(3alpha,3Abeta,6alpha,7beta,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol
(3R-(3.ALPHA.,3A.BETA.,6.ALPHA.,7.BETA.,8A.ALPHA.))-OCTAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-6-OL
Cedrol (6CI,7CI)
(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo(5.3.1.01,5)undecan-8-ol
(3R-(3a,3Abeta,6a,7b,8aalpha))-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol
[3R-(3a,3Abeta,6a,7b,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol
8I2H-Cedran-8-ol
CEDROL [INCI]
8-beta, H-Cedran-8-ol
8-betaH-Cedran-8-ol (8CI)
(3R,3aS,6R,7R,8aS)-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, (3R-(3alpha,3abeta,6alpha,7beta,8aalpha))-
Svurixndrwrafu-rvlyaheqsa-n
8betaH-Cedran-8-ol
MFCD00062952
8.beta.H-Cedran-8-ol
CHEMBL1974890
NSC403883
A-Cedrol
(1S,2R,5S,7R,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01.5]undecan-8-ol
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, (3R,3aS,6R,7R,8aS)-
Cedorol
Cedrol (Standard)
1H-3a, octahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.)]-
Cedrol, redistilled
Cedrol-(+)
-Cedrol
SCHEMBL107488
(7beta,8alpha)-cedran-8-ol
HY-N2071R
(+)-Cedrol, analytical standard
AAA07753
HY-N2071
NSC46153
Tox21_202945
BDBM50430739
NSC-46153
S4938
AKOS024319138
CCG-266739
LMPR0103690007
CAS-77-53-2
NCGC00260491-01
AC-34891
AS-13700
NCI60_003818
C2854
CS-0018576
NS00075618
C09631
(+)-Cedrol, >=99.0% (sum of enantiomers, GC)
Q1052617
BRD-K96362839-001-01-9
(3R,3aR,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-,(3a,3ab,6a,7b,8aa)-
[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-Octa-hydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol
22567-44-8
- 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]
- Barrero AF, Quılez del Moral JF, et al. (2003). Diterpenoids from Tetraclinis articulata that inhibit various human leukocyte functions. Journal of Natural Products,2003,66(6),844-850. [View] [PubMed]
- Zidane A, Tits M, et al. (2014). Phytochemical analysis of Tetraclinis articula in relation to its vasorelaxant property. Journal of Materials and Environmental Sciences,2014,5(5),1368-1375. [View]
- 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]
Pubchem:
65575
Cas:
77-53-2
Zinc:
ZINC000003978626
Kegg Ligand:
C09631
Chebi:
10217
Nmrshiftdb2:
60019323
Chembl:
CHEMBL1974890
Comptox:
DTXSID1041269
Bindingdb:
50430739
CPRiL:
72126
SMILES: C1CCC(C123)CC(C2)CCC3
Level: 0
Mol. Weight: 222.37 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.61
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.19
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.64
- Plasma Protein Binding
- 55.13
- 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
- Non-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
- 16.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.74
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.28
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.77
- 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
- 0.19
- Rat (Acute)
- 1.53
- Rat (Chronic Oral)
- 1.16
- Fathead Minnow
- 3.67
- 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
- 285.95
- Hydration Free Energy
- -2.42
- Log(D) at pH=7.4
- 3.75
- Log(P)
- 4.1
- Log S
- -4.12
- Log(Vapor Pressure)
- -2.85
- Melting Point
- 135.95
- pKa Acid
- 12.08
- pKa Basic
- 9.45
| 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 | 0.8559 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8559 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8386 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8386 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8369 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8369 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7890 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7890 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7074 |
| Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7074 |