Xanthotoxol
PubChem CID: 65090
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| Compound Synonyms | Xanthotoxol, 2009-24-7, 8-Hydroxypsoralen, 8-Hydroxypsoralene, Psoralen, 8-hydroxy-, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-, 9-Hydroxy-7H-furo[3,2-g]chromen-7-one, 9-hydroxyfuro[3,2-g]chromen-7-one, 8-Hydroxyfuranocoumarin, Xanthotoxol (6CI), 9-Hydroxy-7H-furo(3,2-g)(1)benzopyran-7-one, Xanthoxol, NSC 401269, EINECS 217-923-1, BRN 0189491, CHEBI:15709, 6,7-Dihydroxy-5-benzofuranacrylic acid gamma-lactone, 8RL486L8A5, NSC401269, 9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, NSC-401269, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-, 5-Benzofuranacrylic acid, 6,7-dihydroxy-, gamma-lactone, DTXSID50173910, 5-19-06-00014 (Beilstein Handbook Reference), 5-Benzofuranacrylic acid, 6,7-dihydroxy-, .delta.-lactone, 9-hydroxy-2H-furo[3,2-g]chromen-2-one, 2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, .delta.-lactone, XANTHOTOL, 9-hydroxyfuro(3,2-g)chromen-7-one, 9-hydroxy-2H-furo(3,2-g)chromen-2-one, 9-Hydroxy-7H-furo(3,2-g)chromen-7-one, 8-hydroxy-psoralen, 7H-Furo[3,2-g][1]benzopyran-7-one,9-hydroxy-, 8-Hydroxyanthotoxol, MFCD00017408, 8-hydroxyfurocoumarin, 8-hydroxyfurocoumarins, 9-hydroxy-furo[3,2-g]chromen-7-one, Xanthotol, Xanthotoxol, Xanthotoxol (Standard), 8-hydroxyfuranocoumarins, an 8-hydroxyfurocoumarin, 7H-Furo[3, 9-hydroxy-, CHEMBL1192, MLS002472938, SCHEMBL499269, UNII-8RL486L8A5, DTXCID8096401, HMS2267B05, HMS3886P18, BDBM50361378, HY-30152R, s9174, AKOS000276803, CCG-266594, CS-8023, FX09864, NCGC00247457-01, AC-12979, AC-34294, BS-21947, HY-30152, SMR001397046, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, DB-045082, NS00026515, 9-Hydroxy-7H-furo[3,2-g]chromen-7-one #, C00841, H10450, AN-308/21259007, Q4021722, 9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 5-Benzofuranacrylic acid, 6,7-dihydroxy-, delta-lactone, 5-Benzofuranacrylic acid, 6,7-dihydroxy-, gamma-lactone (7CI), 2-Propenoic acid,7-dihydroxy-5-benzofuranyl)-, .delta.-lactone, 2-Propenoic acid, 3-(6,7-dihydroxy-5-benzofuranyl)-, delta-lactone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cO)ccc6)cco5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Isolated from Aegle marmelos (bael fruit), Angelica archangelica (angelica) and the seeds of Pastinaca sativa (parsnip). Xanthotoxol is found in many foods, some of which are fats and oils, green vegetables, herbs and spices, and fig. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, n.a., P56817, P17405 |
| Iupac Name | 9-hydroxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H6O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWVYQQGERKEAHW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.147 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.709 |
| Synonyms | 5-Benzofuranacrylic acid, 6,7-dihydroxy-, gamma-lactone, 6,7-Dihydroxy-5-benzofuranacrylic acid gamma-lactone, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-, 8-Hydroxy-psoralen, 8-Hydroxyanthotoxol, 8-Hydroxyfuranocoumarin, 8-hydroxyfuranocoumarins, 8-hydroxyfurocoumarin, 8-hydroxyfurocoumarins, 8-Hydroxypsoralen, 8-Hydroxypsoralene, 9-Hydroxy-7H-furo(3,2-g)(1)benzopyran-7-one, 9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 9-Hydroxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 9-hydroxy-7H-furo[3,2-g]chromen-7-one, an 8-hydroxyfurocoumarin, Psoralen, 8-hydroxy-, Xanthotoxol (6CI), xanthotoxol |
| Substituent Name | 8-hydroxypsoralen, 1-benzopyran, Benzopyran, Benzofuran, Pyranone, Benzenoid, Pyran, Heteroaromatic compound, Furan, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Xanthotoxol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 202.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9048563333333333 |
| Inchi | InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H |
| Smiles | C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-hydroxypsoralens |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Clausena Kanpurensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 9. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Feronia Limonia (Plant) Rel Props:Reference:ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:ISBN:9788190648912 - 14. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9788185042084 - 16. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference:ISBN:9788185042084 - 17. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 18. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788185042084 - 23. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all