Toonacilin
PubChem CID: 181814
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| Compound Synonyms | Toonacilin, 66610-71-7, methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate, C08785, CHEBI:9632, DTXSID80985200, Q27108454, 3-(Furan-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylideneoctahydroindeno[1,7a-b]oxirene-4,5-diyl diacetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C(C4CCCC4)CC4CC43C2C)CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@]C)C=CC=O)C6C)C)))))[C@H][C@H]OC=O)C)))[C@H]OC=O)C)))[C@@][C@]C6=C))O[C@@H]3C[C@H]6ccocc5))))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(C2CCC(O)CC2)CCC2C(C3CCOC3)CC3OC312 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H38O9 |
| Scaffold Graph Node Bond Level | C=C1C(C2C=CC(=O)CC2)CCC2C(c3ccoc3)CC3OC132 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRBQYKQIAKFGIS-AMVRVENBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.823 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.615 |
| Synonyms | toonacilin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)[C@@]1(C)O[C@@H]1C, CC(=O)C=CC, CC(=O)OC, COC(C)=O, coc |
| Compound Name | Toonacilin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 554.6 |
| 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 | -4.692443200000002 |
| Inchi | InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C |
| Nring | 5.0 |
| 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 Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all