precursor

Showing entry for Pisatin

Identification

PhytoHub ID
PHUB001715
Name
Pisatin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
314.293
Monoisotopic Mass
314.079038171
Chemical Formula
C17H14O6
IUPAC Name
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
InChI Key
LZMRDTLRSDRUSU-SJORKVTESA-N
InChI Identifier
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1
SMILES
[H][C@]12OC3=CC4=C(OCO4)C=C3[C@@]1(O)COC1=C2C=CC(OC)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.67e-01 g/l
LogS (ALOGPS)
-2.61
LogP (ALOGPS)
1.75
Hydrogen Acceptors
6
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
66.38000000000001
Refractivity
77.93500000000003
Polarizability
31.726678937140992
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.121902870524451
pKa (strongest acidic)
11.975073455591103
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
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", "Acetals", "Alkyl aryl ethers", "Anisoles", "Benzodioxoles", "Benzofurans", "Coumarans", "Hydrocarbon derivatives", "Isoflavanols", "Oxacyclic compounds", "Tertiary alcohols"]
External Descriptor Annotations
["Pterocarpanes", "Pterocarpans", "aromatic ether", "pterocarpans", "tertiary alcohol"]
Substituent Names
["1-benzopyran", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "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, Positivesplash10-014i-0309000000-2c345821df8da3d789c32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0769000000-8939b11cc03a0c5476f32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aba-8900000000-d19442c168868c56f0452019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-6480e314809617b27d702019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0049000000-4a964ad0e926fdf110272019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0290000000-565c791ec06f72c562d12019-02-23View 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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