Picrocrocin
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Picrocrocin |
| IUPAC name: | (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde |
| SMILES: | CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O |
| CAS: | 138-55-6 |
| Flavor Profile: | bitter |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carbonyl compound, aldehyde, acetal, hydroxy compound, alcohol, primary alcohol, secondary alcohol, 1, 2-diol, alkene, heterocyclic compound |
Entities that contain Picrocrocin
- This compound is Naturally occurring but the source is not available
Physicochemical Properties
- Molecular weight: 330.377 g/mol
- HBD count: 4
- HBA count: 7
- Number of rotatable bonds: 4
- Complexity: 473.0
- Topological Polor Surface Area: 116.0 A^2
- Monoisotopic Mass: 330.168 g/mol
- Exact Mass: 330.168 g/mol
- XlogP: -0.5
- Charge: 0 C(coulomb)
- Heavy Atom Count: 23
- Atom Stereocenter Count: 6
- Defined Atom Stereocenter Count: 6
- 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/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1
- Volume 3D: 245.7
Nomenclature
- Common name: Picrocrocin
- IUPAC name: (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde
- CAS numbers: 138-55-6
- SMILES: CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O
- InChI: InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1
Description
- Flavor profile: bitter
- Functional groups: carbonyl compound, aldehyde, acetal, hydroxy compound, alcohol, primary alcohol, secondary alcohol, 1, 2-diol, alkene, heterocyclic compound
- Bitter compound: Yes
Natural Occurence
- Occurrence summary: Naturally occurring
- Source entity count: 0
Composition
- Molecular formula: C16H26O7
- Molecular composition: C: 0.582, H: 0.079, O: 0.339
- Number of atoms: 23
ADMET Properties
- ADMET Solubility: -0.82
- ADMET Solubility Level: 4.0
- ADMET BBB Level: 4.0
- ADMET EXT Hepatotoxic: -12.9216
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 10.4428
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.031247700000000003
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -16.8345
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 11.7356
- ADMET EXT PPB applicability mdpvalue: 0.16356099999999998
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: -0.175
- ADMET PSA 2D: 118.42200000000001
2D/3D Properties
- Number of atoms: 23
- Molecular formula: C16H26O7
- Molecular composition: C: 0.582, H: 0.079, O: 0.339
- Molecular mass: 330.168 g/mol
- Energy: 27.55 Kcal/M
- AlogP: -0.175
- LogD: -0.175
- Molecular Solubilty: -1.729
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 7
- Number of H acceptor lipinski: 7
- Number of H donor: 4
- Number of H donor lipinski: 4
- Number of H bonds: 0
- Number of rings: 2
- Surface area(SA): 350.36 A^2
- Molecular SASA(Solvent accessible SA): 506.598 A^2
- Radius of gyration: 2.69244 A
- Molecular 3D SASA: 498.05400000000003 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.