CID 9851101
PubChem CID: 9851101
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| Compound Synonyms | Toosendanin, 58812-37-6, [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-Acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate, MFCD00210564, CHEMBL503044, CHEBI:192461, HY-N0263, AKOS025311566, FT65803, AS-56295, CS-0008285, [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-acetyloxy-6-(uran-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C3CCCC3)CC3CC32C2CCC3C4CCCC3(CCC4)C12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@H]C=O)[C@@H][C@]CO[C@H][C@][C@@H]6C[C@H][C@]%10[C@][C@]%14C)[C@@H]C[C@H]5O6)))cccoc5))))))))C))O))))[C@@H]C[C@@H]8O)))OC=O)C))))C))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(C3CCOC3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O11 |
| Scaffold Graph Node Bond Level | O=C1CC2C(c3ccoc3)CC3OC32C2CCC3C4CCCC3(COC4)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAHTXVIXCMUDLF-RFNFAWMESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.932 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.439 |
| Synonyms | toosendanin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, CO[C@H](C)O, C[C@H]1O[C@@]1(C)C, coc |
| Compound Name | CID 9851101 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 574.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.5913065024390276 |
| Inchi | InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)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 Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all