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}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
InChI Key
QYNZDAXHBDWWFS-QCPYTRJYNA-N
InChI Identifier
InChI=1/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+/s2
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
69.88210197501094
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

Taxonomy as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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