Pisatin
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
Structure for Pisatin
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
External Links
No external links
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (107.0491413,5.850440701);(123.0440559,7.174496647);(125.0597059,3.566047854);(139.0389705,4.262567033);(285.0757499,6.138144075);(315.0863146,61.37500252) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (107.0491413,17.59666045);(109.0647913,2.2913852);(123.0440559,2.72867257);(137.0597059,1.926769267);(177.0546206,1.910383925);(209.0444498,3.822510627);(285.0757499,8.598102257);(297.0757499,3.364746091);(299.0550145,5.879274263);(315.0863146,32.24800083) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,2.54990297);(49.00727645,5.749171876);(51.02292652,8.608989599);(63.02292652,3.598177019);(65.03857658,2.303987885);(67.01784114,1.898584257);(79.05422664,4.278546005);(95.01275576,3.857208316);(95.04914126,4.491250903);(97.02840582,2.472424261);(107.0491413,8.985195679);(109.0284058,8.344781723);(111.0076704,1.170870232);(111.0440559,2.871252011);(123.0440559,9.05693175);(125.0597059,2.618979677);(139.0389705,8.051334874) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (207.0298969,2.74499739);(283.061197,1.593256443);(285.0768471,1.213188296);(295.061197,0.9569496877);(297.0404616,0.9029616909);(313.0717617,89.60355839) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (179.0349823,2.16193478);(207.0298969,9.108307075);(283.061197,5.861203096);(295.061197,2.673756953);(297.0404616,9.910967407);(313.0717617,57.79741967) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (49.00837361,1.500097663);(55.0189383,2.822608092);(95.01385292,1.719358675);(121.029503,2.478942863);(137.0244176,6.128712949);(177.0193322,5.38794588);(179.0349823,2.975561872);(207.0298969,1.664674625);(213.0193322,2.843067673);(215.0349823,2.472760456);(239.0349823,2.367997927);(241.0506323,8.110160027);(253.0506323,6.436041094);(267.0298969,3.757960363);(269.045547,19.48067835);(283.061197,3.864593175);(297.0404616,6.099161816) |
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