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 as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Spectra

No spectra information available

Food Sources

NameGroup
JujubeFruit, Other fruits 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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