Caffarolide A
precursor
Showing entry for Caffarolide A
Identification
- PhytoHub ID
- PHUB002046
- Name
- Caffarolide A
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 572.827
- Monoisotopic Mass
- 572.407689523
- Chemical Formula
- C35H56O6
- IUPAC Name
- 15-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}hexadecanal
- InChI Key
- JONCHSJGLDZBNS-JVCQSHISSA-N
- InChI Identifier
InChI=1S/C35H56O6/c1-26(14-12-10-8-6-4-2-3-5-7-9-11-13-21-36)40-25-34(38)24-33-19-17-29-28(30(33)16-15-27(34)23-33)18-20-35(39)31(29)22-32(37)41-35/h21-22,26-30,38-39H,2-20,23-25H2,1H3/t26?,27?,28-,29+,30?,33+,34+,35-/m1/s1
- SMILES
[H]C1C[C@@]2(O)OC(=O)C=C2[C@@]2([H])CC[C@@]34CC(CCC3[C@]12[H])[C@@](O)(COC(C)CCCCCCCCCCCCCC=O)C4
- Structure
Structure for Caffarolide A
Calculated Properties
- Solubility (ALOGPS)
- 2.05e-04 g/l
- LogS (ALOGPS)
- -6.45
- LogP (ALOGPS)
- 6.81
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 17
- Polar Surface Area
- 93.06
- Refractivity
- 161.2332
- Polarizability
- 69.44466177102221
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.3340597557293203
- pKa (strongest acidic)
- 11.270145327266114
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Oxasteroids and derivatives
- Direct Parent Name
- Oxasteroids and derivatives
- Alternative Parent Names
- ["Alpha-hydrogen aldehydes", "Butenolides", "Cyclic alcohols and derivatives", "Dialkyl ethers", "Enoate esters", "Hemiacetals", "Hydrocarbon derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["17-oxasteroid", "2-furanone", "Alcohol", "Aldehyde", "Aliphatic heteropolycyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Alpha-hydrogen aldehyde", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Dialkyl ether", "Dihydrofuran", "Enoate ester", "Ether", "Hemiacetal", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Green 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