Paniculoside VI
precursor
Showing entry for Paniculoside VI
Identification
- PhytoHub ID
- PHUB002059
- Name
- Paniculoside VI
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 642.742
- Monoisotopic Mass
- 642.304012301
- Chemical Formula
- C35H46O11
- IUPAC Name
- (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (1S,5R,9S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate
- InChI Key
- XQHWFSQHOPUSQQ-JKXMCDIQSA-N
- InChI Identifier
InChI=1S/C35H46O11/c1-32-13-3-14-33(2,24(32)12-15-34-16-21(7-10-25(32)34)35(43,18-34)19-37)31(42)46-30-29(28(41)27(40)23(17-36)44-30)45-26(39)11-6-20-4-8-22(38)9-5-20/h4-6,8-9,11-12,21,23,25,27-30,36-38,40-41,43H,3,7,10,13-19H2,1-2H3/b11-6+/t21?,23-,25?,27-,28+,29-,30+,32-,33-,34+,35+/m1/s1
- SMILES
C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)C1=CC[C@@]13CC(CCC21)[C@@](O)(CO)C3
- Structure
Structure for Paniculoside VI
Calculated Properties
- Solubility (ALOGPS)
- 5.43e-02 g/l
- LogS (ALOGPS)
- -4.07
- LogP (ALOGPS)
- 2.53
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 9
- Polar Surface Area
- 183.20999999999998
- Refractivity
- 165.64169999999993
- Polarizability
- 66.30575608061628
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810943291388607
- pKa (strongest acidic)
- 9.398325774779707
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- PubChem
- 102129363
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene glycosides
- Direct Parent Name
- Diterpene glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Carbonyl compounds", "Cinnamic acid esters", "Coumaric acid esters", "Coumaric acids and derivatives", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Kaurane diterpenoids", "Monosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Secondary alcohols", "Styrenes", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteropolycyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid ester", "Coumaric acid or derivatives", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Diterpene glycoside", "Diterpenoid", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Kaurane diterpenoid", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Primary alcohol", "Secondary alcohol", "Styrene", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Roasted arabica coffee | Coffee and coffee products | 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