(10S,12R,13S,14S,16S)-19-(furan-3-yl)-12,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID: 5317834
Connections displayed (default: 10).
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23C(CCC2C(C)CC2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COCCCC6)OC[C@H]5C=O)[C@@H][C@@]C9CCO)C[C@@]6O[C@@H]3C=O)OC7cccoc5)))))))))))C)))))C))O))))C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2OCC3C(O)CC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C23CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10S,12R,13S,14S,16S)-19-(furan-3-yl)-12,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O10 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC3C(=O)CC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C23CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJANVVGCUPXSCW-OYKVYJKRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.862 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.912 |
| Synonyms | graucin a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | (10S,12R,13S,14S,16S)-19-(furan-3-yl)-12,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 502.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0490769777777804 |
| Inchi | InChI=1S/C26H30O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,17-20,27,30H,7-8,10H2,1-4H3/t12?,13?,14?,17-,18+,19?,20-,23+,24?,25?,26+/m1/s1 |
| Smiles | C[C@@]12[C@H](C(=O)[C@@H]3C(OC4C3(C1CC(C5([C@]26[C@H](O6)C(=O)OC5C7=COC=C7)C)O)COC(=O)C4)(C)C)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Inula Grandis (Plant) Rel Props:Source_db:cmaup_ingredients