Identification

PhytoHub ID
PHUB000196
Name
Zizyberenalic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
452.679
Monoisotopic Mass
452.329045277
Chemical Formula
C30H44O3
IUPAC Name
(1R,2R,5S,8R,14S,18S)-15-formyl-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}]icos-15-ene-5-carboxylic acid
InChI Key
GUPQNHIGLNUBOG-HYYJCJJOSA-N
InChI Identifier
InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1
SMILES
CC(=C)[[email protected]@H]1CC[[email protected]@]2(CC[[email protected]]3(C)C(CCC4[[email protected]]5(C)[[email protected]@H](CC[[email protected]@]34C)C(C)(C)C=C5C=O)C12)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.56e-04 g/l
LogS (ALOGPS)
-6.25
LogP (ALOGPS)
6.21
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
54.37
Refractivity
132.6994
Polarizability
53.31736136654423
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.758072629298545
pKa (strongest acidic)
4.69638139322645
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["18-hydroxysteroids", "3-carboxy steroids", "Aldehydes", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxosteroids"]
External Descriptor Annotations
Not Available
Substituent Names
["18-hydroxysteroid", "18-oxosteroid", "3-carboxy steroid", "Aldehyde", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxysteroid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxosteroid", "Steroid", "Steroid acid", "Triterpenoid"]

Spectra

No spectra information available

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Metabolism

No metabolism information available

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