Sabinene
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Sabinene |
| IUPAC name: | 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane |
| SMILES: | CC(C)C12CCC(=C)C1C2 |
| CAS: | 3387-41-5 |
| Flavor Profile: | citrus, spice, pepper, turpentine, woody, terpene, wood, pine |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | alkene |
Entities that contain Sabinene
- Chamomile
- Hyssop Oil
- Black Currant
- Fig
- Orange
- Lemon
- Lime
- Mandarin Orange
- Basil
- Coriander
- Dill
- Fennel
- Mint
- Rosemary
- Sage
- Spearmint
- Tarragon
- Laurel
- Anise
- Star Anise
- Cardamom
- Cassia
- Celery
- Cinnamon
- Cumin
- Ginger
- Marjoram
- Nutmeg
- Oregano
- Parsley
- Pepper
- Saffron
- Peppermint
- Capsicum
- Carrot
- Parsnip
- Allspice
- Carom Seed
- Nigella Seed
- Ricotta Cheese
- Pummelo
- Sunflower
- Summer savory
- Winter savory
Physicochemical Properties
- Molecular weight: 136.238 g/mol
- HBD count: 0
- HBA count: 0
- Number of rotatable bonds: 1
- Complexity: 179.0
- Topological Polor Surface Area: 0.0 A^2
- Monoisotopic Mass: 136.125 g/mol
- Exact Mass: 136.125 g/mol
- XlogP: 3.1
- Charge: 0 C(coulomb)
- Heavy Atom Count: 10
- Atom Stereocenter Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 2
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
- Volume 3D: 120.5
Nomenclature
- Common name: Sabinene
- IUPAC name: 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane
- CAS numbers: 3387-41-5
- SMILES: CC(C)C12CCC(=C)C1C2
- InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
Natural Occurence
- Occurrence summary: Naturally occurring; Reported in 44 FlavorDB source entities
- Source entity count: 44
- Representative sources: Chamomile, Hyssop Oil, Black Currant, Fig, Orange, Lemon, Lime, Mandarin Orange, Basil, Coriander
Composition
- Molecular formula: C10H16
- Molecular composition: C: 0.882, H: 0.118
- Number of atoms: 10
ADMET Properties
- ADMET Solubility: -3.617
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.75
- ADMET BBB Level: 0.0
- ADMET EXT Hepatotoxic: -4.31861
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 8.71472
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.601867
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -1.40205
- ADMET EXT PPB prediction: True
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 8.42142
- ADMET EXT PPB applicability mdpvalue: 0.9998239999999999
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 2.926
- ADMET PSA 2D: 0.0
2D/3D Properties
- Number of atoms: 10
- Molecular formula: C10H16
- Molecular composition: C: 0.882, H: 0.118
- Molecular mass: 136.125 g/mol
- Energy: 58.1 Kcal/M
- AlogP: 2.926
- LogD: 2.926
- Molecular Solubilty: -2.416
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 0
- Number of H acceptor lipinski: 0
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 2
- Surface area(SA): 162.09 A^2
- Molecular SASA(Solvent accessible SA): 302.068 A^2
- Radius of gyration: 1.38434 A
- Molecular 3D SASA: 303.356 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.