precursor

Showing entry for Capsidiol

Identification

PhytoHub ID
PHUB000110
Name
Capsidiol
Systematic Name
Not Available
Synonyms
  • (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol1be
CAS Number
Not Available
Average Mass
236.355
Monoisotopic Mass
236.177630013
Chemical Formula
C15H24O2
IUPAC Name
(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol
InChI Key
BXXSHQYDJWZXPB-OKNSCYNVSA-N
InChI Identifier
InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1
SMILES
C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.47e-01 g/l
LogS (ALOGPS)
-2.45
LogP (ALOGPS)
2.70
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
70.51679999999999
Polarizability
27.467877962109306
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.870269296051214
pKa (strongest acidic)
14.349248791835814
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
Alternative Parent Names
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Secondary alcohols"]
External Descriptor Annotations
["Eremophilane sesquiterpenoids", "Germacrenes", "eremophilane sesquiterpenoid"]
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Eremophilane sesquiterpenoid", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP005497MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0190000000-4f408854a045f002ce8c2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gbi-2690000000-f2e94dce44ae9b9ac2df2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9710000000-4e4ebb2003b289f81d112017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e1fa0089980b18e8a4222017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0190000000-5cc78cd709d6e3a588152017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0i09-2960000000-4d5021b41dbcabf76b872017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-c0031dc201eac6b6350a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0190000000-c5d1ce0d6817df353cab2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0940000000-b0c4585c354b5421c7d12021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002r-0970000000-ddcf71bbc9544a6146752021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00n0-3940000000-fdbebf5ba44e69f055052021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9310000000-1b969f3a620273af3ea82021-09-24View Spectrum

Food Sources

NameGroup
Bell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables 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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