Columbianadin
PubChem CID: 6436246
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| Compound Synonyms | Columbianadin, 5058-13-9, Zosimin, CHEBI:132624, (S)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl (Z)-2-methylbut-2-enoate, 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate, 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (S-(Z))-, 2-((8S)-2-oxo-8,9-dihydro-2H-furo(2,3-h)(1)benzopyran-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate, MFCD07781426, Columbianadin (Standard), MLS000574825, CHEMBL1324067, HY-N0362R, (S,Z)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl 2-methylbut-2-enoate, DTXSID401317565, HMS2218E06, HY-N0362, s9017, ZB1858, AKOS030573517, CCG-267789, CS-7661, FC73810, NCGC00247538-01, AC-34185, BS-42416, DA-72314, SMR000156217, C3479, (Z)-2-Methylbut-2-enoic Acid (S)-2-(2-Oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl Ester, [1-methyl-1-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylet- hyl ester, (S-(Z))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | C/C=CC=O)OC[C@H]OccC5)coc=O)ccc6cc%10))))))))))))C)C))))/C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Zosimin is a member of the class of compounds known as angular furanocoumarins. Angular furanocoumarins are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Zosimin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Zosimin can be found in carrot and wild carrot, which makes zosimin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P02545, B2RXH2, P25779, P00352, Q194T2, P15428, Q16236, P83916, P39748, P84022, O89049, P03372, P9WQ81, P43220, P63092, Q9NUW8, Q13148, Q8WZA2, Q03431, P27695 |
| Iupac Name | 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT483, NPT48, NPT94, NPT151 |
| Xlogp | 3.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRIBPWOXWIRQOQ-GHAIFCDISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.909 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.017 |
| Synonyms | Columbianadin, Zosimin, columbianadin, zosimin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, c=O, cOC, coc |
| Compound Name | Columbianadin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.173890133333334 |
| Inchi | InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Angular furanocoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Heracleum Sprengelianum (Plant) Rel Props:Reference:ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Peucedanum Grande (Plant) Rel Props:Reference:ISBN:9780387706375 - 9. Outgoing r'ship
FOUND_INto/from Peucedanum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15322796 - 11. Outgoing r'ship
FOUND_INto/from Tordyliopsis Brunonis (Plant) Rel Props:Reference:ISBN:9788185042138 - 12. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zosima Absinthifolia (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
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