8-[7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-oxochromen-8-yl]-7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one
PubChem CID: 101835681
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC(CC3CC4CCCC(C5C(CC6CCCC6)CCC6CCC(C)CC65)C4CC3C)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OC[C@@]O)CO[C@H][C@@H]5O))Occcccc6ccO)cccc6oc=O)cc6)Occcccc6)oc=O)cc6))))))))))))))))))))oc=O)cc6 |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CCC(OC3CC4CCCC(C5C(OC6CCCO6)CCC6CCC(O)OC65)C4OC3O)CC2O1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 8-[7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-oxochromen-8-yl]-7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H22O13 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(Oc3cc4cccc(-c5c(OC6CCCO6)ccc6ccc(=O)oc56)c4oc3=O)cc2o1 |
| Inchi Key | RWKYICRZKBNXQX-RUHGTMQNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | edgeworoside b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, cOc, coc |
| Compound Name | 8-[7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-oxochromen-8-yl]-7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one |
| Exact Mass | 614.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 614.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H22O13/c33-13-32(39)14-40-31(29(32)37)43-20-8-3-16-5-10-24(36)44-27(16)26(20)25-19(34)7-2-17-11-22(30(38)45-28(17)25)41-18-6-1-15-4-9-23(35)42-21(15)12-18/h1-12,29,31,33-34,37,39H,13-14H2/t29-,31-,32+/m0/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C=CC(=O)O3)C4=C(C=CC5=C4OC(=O)C(=C5)OC6=CC7=C(C=C6)C=CC(=O)O7)O)O)(CO)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 Edgeworthia Gardneri (Plant) Rel Props:Reference:ISBN:9788185042145