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
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}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-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

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
69.61706716559902
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.174822089689399
pKa (strongest acidic)
4.74425919240689
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

Metabolism

No metabolism information available

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