23-Hydroxytoonacilide
PubChem CID: 5318363
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| Compound Synonyms | 23-Hydroxytoonacilide, methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-4-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, methyl 2-((1R,2S)-2-((1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-4-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, CHEMBL2035089 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C(C4CCCC4C)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]6C=CCOC5=O)))O)))))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C(C2CCC(O)CC2)CCC2C(C3CCOC3O)CC3OC312 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-4-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 | Organic acids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H38O11 |
| Scaffold Graph Node Bond Level | C=C1C(C2C=CC(=O)CC2)CCC2C(C3=CCOC3=O)CC3OC132 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMIQCHPADBJCET-VKUOMARPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.282 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.699 |
| Synonyms | 23-hydroxytoonacilide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)[C@@]1(C)O[C@@H]1C, CC(=O)C=CC, CC(=O)OC, CC1=CC(O)OC1=O, COC(C)=O |
| Compound Name | 23-Hydroxytoonacilide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.973030800000002 |
| Inchi | InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,23-26,36H,1,12-13H2,2-8H3/t18-,19-,21+,23?,24+,25+,26-,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=CC(OC4=O)O)[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 | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Turraea Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all