2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid
precursor
Showing entry for 2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid
Identification
- PhytoHub ID
- PHUB000155
- Name
- 2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 602.856
- Monoisotopic Mass
- 602.397124839
- Chemical Formula
- C39H54O5
- IUPAC Name
- 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
- InChI Key
- QYNZDAXHBDWWFS-UDUPULDKSA-N
- InChI Identifier
InChI=1S/C39H54O5/c1-34(2)19-21-39(33(42)43)22-20-37(6)26(27(39)23-34)14-15-30-36(5)24-28(40)32(35(3,4)29(36)17-18-38(30,37)7)44-31(41)16-13-25-11-9-8-10-12-25/h8-14,16,27-30,32,40H,15,17-24H2,1-7H3,(H,42,43)/b16-13-/t27?,28-,29+,30?,32+,36+,37-,38-,39+/m1/s1
- SMILES
[H]C12CCC3(C)C(CC=C4C5CC(C)(C)CCC5(CCC34C)C(O)=O)C1(C)CC(O)C(OC(=O)\C=C/C1=CC=CC=C1)C2(C)C
- Structure
Structure for 2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.18e-04 g/l
- LogS (ALOGPS)
- -6.44
- LogP (ALOGPS)
- 7.65
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 83.83000000000001
- Refractivity
- 174.55369999999996
- Polarizability
- 69.88210197501094
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.1748220896893993
- pKa (strongest acidic)
- 4.74425919240689
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Miscellaneous triterpenoids
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available