precursor

Showing entry for (-)-Variabilin

Identification

PhytoHub ID
PHUB001712
Name
(-)-Variabilin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
300.31
Monoisotopic Mass
300.099773615
Chemical Formula
C17H16O5
IUPAC Name
(1R,10R)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaen-10-ol
InChI Key
VVPGAJNPGZZNBM-SJORKVTESA-N
InChI Identifier
InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1
SMILES
[H][C@]12OC3=C(C=CC(OC)=C3)[C@@]1(O)COC1=C2C=CC(OC)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.48e-01 g/l
LogS (ALOGPS)
-3.31
LogP (ALOGPS)
2.82
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
57.150000000000006
Refractivity
78.63130000000001
Polarizability
31.243117898899932
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.094838800814623
pKa (strongest acidic)
12.036948329184675
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Furanoisoflavonoids
Direct Parent Name
Pterocarpans
Alternative Parent Names
["1-benzopyrans", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Coumarans", "Hydrocarbon derivatives", "Isoflavanols", "Oxacyclic compounds", "Tertiary alcohols"]
External Descriptor Annotations
["Pterocarpanes", "Pterocarpans", "pterocarpans"]
Substituent Names
["1-benzopyran", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Chromane", "Coumaran", "Ether", "Hydrocarbon derivative", "Isoflavan", "Isoflavanol", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pterocarpan", "Tertiary alcohol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0719000000-2f915f74ff9fc15f043f2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0669000000-5f850fe7e405c2884e122019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avi-9800000000-b222759bb85cb0cc6cb82019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-aa304e1f45d0c4b662f62019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0190000000-433f71607570010f10092019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-2690000000-ee74967bb44fc5ca22b12019-02-23View Spectrum

Food Sources

No food source information available

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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