(+)-alpha-phellandrene

Molecular & Flavor Profile
Common name: (+)-alpha-phellandrene
IUPAC name: (5S)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
SMILES: CC1=CCC(C=C1)C(C)C
CAS: 2243-33-6
Flavor Profile: dill
FEMA Flavor Profile: Not Available
FEMA Number: Not Available
Taste: Not Available
Odor: Not Available
Functional Groups: alkene
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External IDs  

PubChem ID: 443160
FooDB ID: FDB013568
SuperSweet ID: NA
BitterDB ID: NA
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Mol2 2D Image SDF JSON

Entities that contain (+)-alpha-phellandrene

Physicochemical Properties

  • Molecular weight: 136.238 g/mol
  • HBD count: 0
  • HBA count: 0
  • Number of rotatable bonds: 1
  • Complexity: 161.0
  • Topological Polor Surface Area: 0.0 A^2
  • Monoisotopic Mass: 136.125 g/mol
  • Exact Mass: 136.125 g/mol
  • XlogP: 3.2
  • Charge: 0 C(coulomb)
  • Heavy Atom Count: 10
  • Atom Stereocenter Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • 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/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1
  • Volume 3D: 122.0

Nomenclature

  • Common name: (+)-alpha-phellandrene
  • IUPAC name: (5S)-2-methyl-5-propan-2-ylcyclohexa-1,3-diene
  • CAS numbers: 2243-33-6
  • SMILES: CC1=CCC(C=C1)C(C)C
  • InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1

Description

  • Flavor profile: dill
  • FooDB flavor profile: dill
  • Functional groups: alkene
  • Bitter compound: No

Natural Occurence

  • Occurrence summary: Naturally occurring; Reported in 4 FlavorDB source entities
  • Source entity count: 4
  • Representative sources: Dill, Fennel, Cinnamon, Turmeric

Composition

  • Molecular formula: C10H16
  • Molecular composition: C: 0.882, H: 0.118
  • Number of atoms: 10

ADMET Properties

  • ADMET Solubility: -3.627
  • ADMET Solubility Level: 3.0
  • ADMET BBB: 0.852
  • ADMET BBB Level: 0.0
  • ADMET EXT Hepatotoxic: -4.8788800000000005
  • ADMET EXT Hepatotoxic prediction md: False
  • ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
  • ADMET EXT Hepatotoxic applicability md: 9.43324
  • ADMET EXT Hepatotoxic applicability mdpvalue: 0.257382
  • ADMET Absorption Level: 0.0
  • ADMET EXT PPB: -0.152651
  • ADMET EXT PPB prediction: True
  • ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
  • ADMET EXT PPB applicability md: 9.61289
  • ADMET EXT PPB applicability mdpvalue: 0.967565
  • ADMET unknown AlogP98: 0.0
  • ADMET AlogP98: 3.2539999999999996
  • 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: 6.29 Kcal/M
  • AlogP: 3.2539999999999996
  • LogD: 3.2539999999999996
  • Molecular Solubilty: -2.708
  • 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: 1
  • Surface area(SA): 173.62 A^2
  • Molecular SASA(Solvent accessible SA): 332.31300000000005 A^2
  • Radius of gyration: 1.38897 A
  • Molecular 3D SASA: 294.661 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.