Cucurbitacin C
precursor
Showing entry for Cucurbitacin C
Identification
- PhytoHub ID
- PHUB000014
- Name
- Cucurbitacin C
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 560.728
- Monoisotopic Mass
- 560.334918506
- Chemical Formula
- C32H48O8
- IUPAC Name
- (3E,6R)-6-[(1R,2R,3aS,3bS,7S,9aR,9bR,11aR)-2,7-dihydroxy-9b-(hydroxymethyl)-3a,6,6,11a-tetramethyl-10-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate
- InChI Key
- DGIGXLXLGBAJJN-TUOUHCSQSA-N
- InChI Identifier
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1
- SMILES
[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O
- Structure
Structure for Cucurbitacin C
Calculated Properties
- Solubility (ALOGPS)
- 1.07e-02 g/l
- LogS (ALOGPS)
- -4.72
- LogP (ALOGPS)
- 3.19
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 141.36
- Refractivity
- 152.14809999999997
- Polarizability
- 62.28740108353742
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.8705403425165059
- pKa (strongest acidic)
- 12.938366656363076
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 3942
- PubChem
- 5281317
- Chemistry Dashboard
- DTXSID90208593
- MetaboLights
- MTBLC3942
- PeakForestCompound
- 000009
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Miscellaneous terpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Cucurbitacins
- Direct Parent Name
- Cucurbitacins
- Alternative Parent Names
- ["11-oxosteroids", "14-alpha-methylsteroids", "16-alpha-hydroxysteroids", "3-beta-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "Acryloyl compounds", "Acyloins", "Alpha-hydroxy ketones", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Enones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Primary alcohols", "Secondary alcohols", "Steroid esters", "Tertiary alcohols", "Triterpenoids"]
- External Descriptor Annotations
- ["Cholesterol and derivatives", "Cycloartane", "cucurbitacin"]
- Substituent Names
- ["11-oxosteroid", "14-alpha-methylsteroid", "16-alpha-hydroxysteroid", "16-hydroxysteroid", "20-hydroxysteroid", "21-oxosteroid", "22-oxosteroid", "3-beta-hydroxy-delta-5-steroid", "3-beta-hydroxysteroid", "3-hydroxy-delta-5-steroid", "3-hydroxysteroid", "Acryloyl-group", "Acyloin", "Alcohol", "Aliphatic homopolycyclic compound", "Alpha,beta-unsaturated ketone", "Alpha-hydroxy ketone", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cucurbitacin skeleton", "Cyclic alcohol", "Delta-5-steroid", "Enone", "Hydrocarbon derivative", "Hydroxysteroid", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxosteroid", "Primary alcohol", "Secondary alcohol", "Steroid ester", "Tertiary alcohol", "Triterpenoid"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Cucumber | Vegetables, Gourds | Publications | Show |
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