Obacunone
precursor
Showing entry for Obacunone
Identification
- PhytoHub ID
- PHUB000180
- Name
- Obacunone
- Synonyms
- Casimirolide
- CAS Number
- Not Available
- Average Mass
- 454.519
- Monoisotopic Mass
- 454.199153306
- Chemical Formula
- C26H30O7
- IUPAC Name
- obacunone
- InChI Key
- MAYJEFRPIKEYBL-OASIGRBWSA-N
- InChI Identifier
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
- SMILES
C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2C1=COC=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.37e-02 g/l
- LogS (ALOGPS)
- -4.28
- LogP (ALOGPS)
- 3.76
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 95.34
- Refractivity
- 116.18639999999999
- Polarizability
- 46.949894044675716
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.8727490624590906
- pKa (strongest acidic)
- 17.92373987219294
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Limonoids
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Sour orange | Fruit, Citrus | Publications | Show |
Metabolism
No metabolism information available
Obacunone