Identification

PhytoHub ID
PHUB000157
Name
Alphitolic acid (3-O-cis-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)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
InChI Key
AQHKWALTXQHZKK-XNTDXEJSNA-N
InChI Identifier
InChI=1/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

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

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

No spectra information available

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Metabolism

No metabolism information available

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