(1R,2S,7R,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione
PubChem CID: 91895448
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| Compound Synonyms | Jangomolide, AKOS032961736, FS-9176, Limonoic acid, 1,4-deepoxy-1,2-didehydro-4,19-epoxy-, di--lactone, (19R)-, Acidissimin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CC=C[C@@][C@@H]O6)OC[C@@H]5CC=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C)))))C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC23C(COC2O1)CC(O)C1C3CCC2C(C3CCOC3)OC(O)C3OC231 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,7R,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC23C(COC2O1)CC(=O)C1C3CCC2C(c3ccoc3)OC(=O)C3OC321 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYPFSBYGJYBBBK-CUDNKCDQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6538461538461539 |
| Logs | -5.004 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.927 |
| Synonyms | jangomolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO[C@H]1CC=CC(=O)O1, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | (1R,2S,7R,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 468.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.305835929411766 |
| Inchi | InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3/t14-,15-,18-,19+,21-,23-,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@]37C=CC(=O)O[C@H]7OC6(C)C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Flacourtia Jangomas (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363178; ISBN:9788185042084; ISBN:9788187748090 - 2. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all