Daphnorin
PubChem CID: 185819
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| Compound Synonyms | daphnorin, Daphnorine, MLS002472896, 55806-40-1, Daphnoretin-7-O-beta-D-glucoside, SMR001397007, 6-methoxy-3-(2-oxochromen-7-yl)oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 6-methoxy-3-(2-oxochromen-7-yl)oxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, cid_185819, CHEMBL1209491, BDBM89206, DTXSID60971207, HMS2205G09, NCGC00247451-01, 6-Methoxy-2-oxo-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-2H-1-benzopyran-7-yl hexopyranoside, 3-(2-ketochromen-7-yl)oxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin, 6-methoxy-3-[(2-oxo-1-benzopyran-7-yl)oxy]-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one, 7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methoxy-3-(2-oxidanylidenechromen-7-yl)oxy-chromen-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC(CC3CC4CCC(CC5CCCCC5)CC4CC3C)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OC[C@H]O[C@@H]Occcoc=O)ccc6cc%10OC))))))Occcccc6)oc=O)cc6)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OC3CC4CCC(OC5CCCCO5)CC4OC3O)CC2O1 |
| Classyfire Subclass | Coumarin glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9NUW8, Q9Y468, Q9UNA4, Q9Y253, Q9UBT6, P49798, P26358, O94925, Q14191, Q13526, P9WQ59, O94782, P53350 |
| Iupac Name | 6-methoxy-3-(2-oxochromen-7-yl)oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT50, NPT864, NPT2752 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H22O12 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(Oc3cc4ccc(OC5CCCCO5)cc4oc3=O)cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYIIRKFHBPIFQZ-FGBFUVBKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.28 |
| Logs | -4.194 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.449 |
| Synonyms | daphnorin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, cO[C@@H](C)OC, cOc, coc |
| Compound Name | Daphnorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 514.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.949921800000002 |
| Inchi | InChI=1S/C25H22O12/c1-32-16-6-12-7-18(33-13-4-2-11-3-5-20(27)34-14(11)8-13)24(31)35-15(12)9-17(16)36-25-23(30)22(29)21(28)19(10-26)37-25/h2-9,19,21-23,25-26,28-30H,10H2,1H3/t19-,21-,22+,23-,25-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
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