5-[[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
PubChem CID: 21672510
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC1CCCCC1C2CC1CCCC2CCC3CCC(C)CC3C21 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6))))))O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6O))C)C)))))))))))))))C)C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CC3OCCCC3C2OC2CCOC3CCC4CCC(O)OC4C32)O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H32O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(OC3CCOc4ccc5ccc(=O)oc5c43)c3c(cc2o1)OCC=C3 |
| Inchi Key | KEMANLIKQHOKAN-LOYHVIPDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | khelmarin a |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, CO, c=O, cC=CC, cOC, coc |
| Compound Name | 5-[[(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one |
| Exact Mass | 556.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 556.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H32O8/c1-8-31(2,3)24-27-18(11-14-22(35)38-27)26(19-15-16-32(4,5)41-28(19)24)39-29-23-20(40-33(6,7)30(29)36)12-9-17-10-13-21(34)37-25(17)23/h8-16,29-30,36H,1H2,2-7H3/t29-,30-/m1/s1 |
| Smiles | CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)O[C@H]4[C@H](C(OC5=C4C6=C(C=C5)C=CC(=O)O6)(C)C)O)C |
| 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 Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145