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
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Limonoids

Spectra

No spectra information available

Food Sources

NameGroup
Sour orangeFruit, Citrus PublicationsShow

Metabolism

No metabolism information available

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