Villanovane I
precursor
Showing entry for Villanovane I
Identification
- PhytoHub ID
- PHUB002061
- Name
- Villanovane I
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 496.597
- Monoisotopic Mass
- 496.267232868
- Chemical Formula
- C26H40O9
- IUPAC Name
- (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2R,6R,12R)-12-hydroxy-12-(hydroxymethyl)-2,6-dimethyltetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadec-9-ene-6-carboxylate
- InChI Key
- JASMPJFUPMIAFM-PWNYSOLVSA-N
- InChI Identifier
InChI=1S/C26H40O9/c1-23(22(32)35-21-20(31)19(30)18(29)16(12-27)34-21)7-3-8-24(2)17(23)5-4-14-11-26(33,13-28)15-6-9-25(14,24)10-15/h4,15-21,27-31,33H,3,5-13H2,1-2H3/t15?,16-,17?,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1
- SMILES
C[C@]1(CCC[C@]2(C)C1CC=C1C[C@](O)(CO)C3CC[C@@]21C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Villanovane I
Calculated Properties
- Solubility (ALOGPS)
- 8.50e-01 g/l
- LogS (ALOGPS)
- -2.77
- LogP (ALOGPS)
- 0.37
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 156.91
- Refractivity
- 124.09309999999995
- Polarizability
- 52.51515826088668
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810936801694723
- pKa (strongest acidic)
- 12.180609667462544
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 102129365
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
- ["Acetals", "Carbonyl compounds", "Carboxylic acid esters", "Cyclic alcohols and derivatives", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Stemarane diterpenoids", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Diterpene glycoside", "Diterpenoid", "Hexose monosaccharide", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Stemarane diterpenoid", "Tertiary alcohol", "Villanovane diterpenoid", "Villanovane, atisane, trachylobane or helvifulvane diterpenoid"]
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