Ursolic acid (trans-3-O-hydroxycinnamoyl-)
precursor
Showing entry for Ursolic acid (trans-3-O-hydroxycinnamoyl-)
Identification
- PhytoHub ID
- PHUB000193
- Name
- Ursolic acid (trans-3-O-hydroxycinnamoyl-)
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 602.856
- Monoisotopic Mass
- 602.397124839
- Chemical Formula
- C39H54O5
- IUPAC Name
- (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
- InChI Key
- ZOXDAGKKDOEJBW-YVZDRRNJSA-N
- InChI Identifier
InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10+/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1
- SMILES
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
- Structure
Structure for Ursolic acid (trans-3-O-hydroxycinnamoyl-)
Calculated Properties
- Solubility (ALOGPS)
- 1.47e-04 g/l
- LogS (ALOGPS)
- -6.61
- LogP (ALOGPS)
- 7.92
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 83.83
- Refractivity
- 175.24659999999997
- Polarizability
- 71.67410581029945
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.9547318749588785
- pKa (strongest acidic)
- 4.744115799385438
External Links
- PubChem
- 24203733
- Chemistry Dashboard
- DTXSID40639813
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Ursanes
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show |
Metabolism
No metabolism information available
Ursolic acid (trans-3-O-hydroxycinnamoyl-)