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Alpha-campholenal
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | O=CC[C@H]1CC=C(C1(C)C)C |
|---|---|
| InChI | InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1 |
| InChIKey | OGCGGWYLHSJRFY-SECBINFHSA-N |
| Formula | C10H16O |
| HBA | 1 |
| HBD | 0 |
| MW | 152.24 |
| Rotatable Bonds | 2 |
| TPSA | 17.07 |
| LogP | 2.57 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 152.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
Showing of synonyms
Alpha-campholenal
4501-58-0
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-, (1R)-
Campholenal, alpha-
FEMA No. 3592
75LU5216DI
Campholenaldehyde, alpha-
(+)-CAMPHOLENAL
(+)-CAMPHOLENALDEHYDE
(R)-.alpha.-Campholenic aldehyde
(+)-(R)-CAMPHOLENALDEHYDE
EINECS 224-815-8
(+)-.ALPHA.-CAMPHOLENALDEHYDE
Alpha-Campholenaldehyde
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-, (R)-
2,2,3-Trimethyl-3-cyclopentacetaldehyde
(+)-.ALPHA.-CAMPHOLENIC ALDEHYDE
AI3-23129
(+)-(R)-.ALPHA.-CAMPHOLENIC ALDEHYDE
EC 224-815-8
(R)-2,2,3-Trimethylcyclopent-3-ene-1-acetaldehyde
2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde, (R)-
2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL ACETALDEHYDE [FHFI]
2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehyde
CHEBI:48697
CAMPHOLENAL, .ALPHA.-
(+)-ALPHA-CAMPHOLENALDEHYDE
(R)-ALPHA-CAMPHOLENIC ALDEHYDE
(+)-ALPHA-CAMPHOLENIC ALDEHYDE
(+)-(R)-ALPHA-CAMPHOLENIC ALDEHYDE
2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde
(R)-(+)-campholenic aldehyde
(+)-campholenic aldehyde
(R)-alpha-campholenaldehyde
[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde
DTXSID3044756
CHEBI:49150
(R)-2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetaldehyde
(R)-2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde
((1R)-2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)ACETALDEHYDE
Campholenic aldehyde, (+)-
UNII-75LU5216DI
CHEMBL3184714
DTXCID1024756
SCHEMBL15316770
OGCGGWYLHSJRFY-SECBINFHSA-N
Tox21_301648
AKOS006239754
NCGC00256080-01
CAS-4501-58-0
G55643
EN300-6770905
Q27121498
Z1198153130
- 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]
Pubchem:
1252759
Cas:
4501-58-0
Zinc:
ZINC000001063075
Chebi:
49150
Nmrshiftdb2:
60018934
Metabolights:
MTBLC49150
Chembl:
CHEMBL3184714
Comptox:
DTXSID3044756
No compound-protein relationship available.
SMILES: C1=CCCC1
Level: 0
Mol. Weight: 152.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.29
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.870
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.57
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.240
- Plasma Protein Binding
- 35.19
- 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
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.890
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.890
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.470
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.160
- 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
- 1.070
- Rat (Acute)
- 1.630
- Rat (Chronic Oral)
- 1.220
- Fathead Minnow
- 3.830
- 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
- 208.910
- Hydration Free Energy
- -3.680
- Log(D) at pH=7.4
- 2.000
- Log(P)
- 3.37
- Log S
- -2.56
- Log(Vapor Pressure)
- -0.81
- Melting Point
- 19.12
- pKa Acid
- 9.42
- pKa Basic
- 8.2
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.9484 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.9484 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9270 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9270 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8861 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8861 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8798 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8798 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.8772 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.8772 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8517 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8517 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8430 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8430 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 3 | 0.7565 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 3 | 0.7565 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7475 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7475 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7428 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7428 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7380 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7380 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7349 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7349 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7255 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7255 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7229 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7229 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7221 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7221 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7204 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7204 |
| Gastrotropin | Q6IMW5 | Q6IMW5_DANRE | Danio rerio | 2 | 0.7157 |
| Gastrotropin | Q6IMW5 | Q6IMW5_DANRE | Danio rerio | 2 | 0.7157 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7113 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7113 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7086 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7086 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 2 | 0.7083 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 2 | 0.7083 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7010 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7010 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 2 | 0.7006 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 2 | 0.7006 |