precursor

Showing entry for Colubrinic acid

Identification

PhytoHub ID
PHUB000165
Name
Colubrinic acid
Systematic Name
Not Available
Synonyms
  • Zizyberanalic acid
CAS Number
Not Available
Average Mass
470.694
Monoisotopic Mass
470.339609961
Chemical Formula
C30H46O4
IUPAC Name
(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-5-carboxylic acid
InChI Key
SLWJVQQNDGLXTK-IMBMMKFRSA-N
InChI Identifier
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1
SMILES
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5([H])[C@@H](CC[C@@]5(CC[C@@]34C)C(O)=O)C(C)=C)[C@@]1(C)[C@H](C=O)[C@@H](O)C2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.96e-04 g/l
LogS (ALOGPS)
-5.90
LogP (ALOGPS)
5.08
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
74.60000000000001
Refractivity
133.18499999999997
Polarizability
54.60145933343287
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.1018548035078797
pKa (strongest acidic)
4.682465638975039
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra from Online Resources

No spectra information available

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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