Select a section from the left sidebar
Pinocarvone
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | C=C1C(=O)CC2CC1C2(C)C |
|---|---|
| InChI | InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3 |
| InChIKey | TZDMGBLPGZXHJI-UHFFFAOYSA-N |
| Formula | C10H14O |
| HBA | 1 |
| HBD | 0 |
| MW | 150.22 |
| Rotatable Bonds | 0 |
| TPSA | 17.07 |
| LogP | 2.18 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 150.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
| 2 | Artemisia herba | Asteraceae | Plantae | 268028 |
Showing of synonyms
Pinocarvone
30460-92-5
Alpha-Pinocarvone
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
16812-40-1
Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
.alpha.-Pinocarvone
EINECS 250-211-9
Pina-2(10)-ene-3-one
CHEBI:28996
DTXSID90865544
2(10)-Pinen-3-one, (.+/-.)-
Bicyclo(3.1.1)heptan-3-one, 6,6-dimethyl-2-methylene-
6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-one
6,6-dimethyl-2-methylidenebicyclo(3.1.1)heptan-3-one
DTXCID10813941
2(10)-Pinen-3-one, (+-)-
Tzdmgblpgzxhji-uhfffaoysa-n
3-Nopinenone
2(10)-Pinen-3-one
6,6-dimethyl-2-methylidene-norpinan-3-one
(1)-2(10)-Pinen-3-one
(+/-)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
(+/-)-2(10)-Pinen-3-one
SCHEMBL217966
JPC19640
LMPR0102090023
NS00051554
C09884
Q27104017
- Giordani R, Hadef Y, et al. (2008). Compositions and antifungal activities of essential oils of some Algerian aromatic plants.. Fitoterapia,2008,79,199 -203. [View] [PubMed]
- 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:
121719
Cas:
30460-92-5
Kegg Ligand:
C09884
Chebi:
28996
Nmrshiftdb2:
60019178
Metabolights:
MTBLC28996
Comptox:
DTXSID90865544
No compound-protein relationship available.
SMILES: C=C1C(=O)CC(C2)CC12
Level: 0
Mol. Weight: 150.22 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.47
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.2
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.48
- Plasma Protein Binding
- 27.84
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.98
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.17
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.14
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.57
- 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
- 3.08
- Rat (Acute)
- 2.04
- Rat (Chronic Oral)
- 1.54
- Fathead Minnow
- 3.86
- 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
- 205.61
- Hydration Free Energy
- -4.09
- Log(D) at pH=7.4
- 2.0
- Log(P)
- 2.53
- Log S
- -2.24
- Log(Vapor Pressure)
- -0.73
- Melting Point
- 16.56
- pKa Acid
- 10.38
- pKa Basic
- 6.94
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7540 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7540 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7419 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7419 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7219 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7219 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7041 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7041 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7031 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7031 |