Taccalonolide Aa
PubChem CID: 53474112
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| Compound Synonyms | TACCALONOLIDE AA, ((1S,2S,3R,5R,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-3,10,13,14-tetraacetyloxy-5,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo(13.10.0.02,12.05,11.07,9.016,24.019,23)pentacos-18-en-25-yl) acetate, [(1S,2S,3R,5R,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-3,10,13,14-tetraacetyloxy-5,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-25-yl] acetate, CHEMBL1821845 |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,2S,3R,5R,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-3,10,13,14-tetraacetyloxy-5,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-25-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C38H48O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDBCKYNLFHSOPR-LKTKDFSHSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -3.928 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.125 |
| Compound Name | Taccalonolide Aa |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.816673200000002 |
| Inchi | InChI=1S/C38H48O16/c1-13-11-20-35(8,37(10,46)33(45)54-20)25-22(13)34(7)23(28(25)49-15(3)40)21-24(29(50-16(4)41)31(34)51-17(5)42)36(9)32(52-18(6)43)26-19(53-26)12-38(36,47)30(44)27(21)48-14(2)39/h11,13,19,21-29,31-32,46-47H,12H2,1-10H3/t13-,19+,21+,22+,23-,24-,25+,26+,27-,28-,29+,31+,32+,34-,35+,36+,37-,38+/m1/s1 |
| Smiles | C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@]6([C@H]([C@@H]7[C@@H](O7)C[C@@]6(C(=O)[C@@H]5OC(=O)C)O)OC(=O)C)C)C)([C@](C(=O)O2)(C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients