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

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

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 Online Resources

No spectra information available

Food Sources

NameGroup
Roasted arabica coffeeCoffee and coffee products PublicationsShow

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

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