precursor

Showing entry for Alphitolic acid (3-O-p-coumaroyl-)

Identification

PhytoHub ID
PHUB000157
Name
Alphitolic acid (3-O-p-coumaroyl-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
618.855
Monoisotopic Mass
618.392039459
Chemical Formula
C39H54O6
IUPAC Name
10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
InChI Key
AQHKWALTXQHZKK-XNTDXEJSSA-N
InChI Identifier
InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+
SMILES
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.24e-04 g/l
LogS (ALOGPS)
-6.07
LogP (ALOGPS)
6.29
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
104.05999999999999
Refractivity
175.5356
Polarizability
71.52370906239318
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.174815300471448
pKa (strongest acidic)
4.748302728362151
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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