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-TUHGTJRKNA-N
InChI Identifier
InChI=1/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-/s2
SMILES
[H][[email protected]@]12CC[[email protected]]3(C)[[email protected]]([H])(CC[[email protected]]4([H])[[email protected]@]5([H])[[email protected]@H](CC[[email protected]@]5(CC[[email protected]@]34C)C(O)=O)C(C)=C)[[email protected]@]1(C)[[email protected]](C=O)[[email protected]@H](O)C2(C)C
Structure

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

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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