3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
PubChem CID: 14463052
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| Compound Synonyms | HY-N8128, MS-31001, CS-0140175, E88803 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC(CC3CC4CCC(CC5CCCCC5)CC4CC3C)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccOcccccc6)oc=O)cc6))))))))))c=O)oc6cc%10O[C@@H]O[C@H]COC=O)CCCC=O)O)))O)C))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 47.0 |
| 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 | 1250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H30O16 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(Oc3cc4ccc(OC5CCCCO5)cc4oc3=O)cc2o1 |
| Inchi Key | ZTLZGWDERZVHNS-AEJCFSGASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | rutarensin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, c=O, cOC, cO[C@@H](C)OC, cOc, coc |
| Compound Name | 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid |
| Exact Mass | 658.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 658.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31?/m1/s1 |
| Smiles | CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Edgeworthia Gardneri (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Edgeworthia Tomentosa (Plant) Rel Props:Reference:ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17265302