Calactinicacid Methyl Ester
PubChem CID: 44583861
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| Compound Synonyms | calactinicacid methyl ester, methyl (2S,3R,5R)-2-(((2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-3-hydroxy-5-methyloxolane-3-carboxylate, methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate, CHEMBL499114 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLQSCJSKNAYZGB-WOASZFFQSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.996 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.139 |
| Compound Name | Calactinicacid Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4616672000000017 |
| Inchi | InChI=1S/C30H42O10/c1-16-12-29(35,25(34)37-3)26(39-16)40-23-11-18-4-5-21-20(28(18,15-31)13-22(23)32)6-8-27(2)19(7-9-30(21,27)36)17-10-24(33)38-14-17/h10,15-16,18-23,26,32,35-36H,4-9,11-14H2,1-3H3/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]([C@@H](O1)O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C=O)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)(C(=O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all