Caesalamin C
PubChem CID: 10457606
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| Compound Synonyms | CAESALAMIN C, ((1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate, [(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate, CHEMBL463460 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNEQDVOGNPILGB-WOWNGYFCSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.168 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.302 |
| Compound Name | Caesalamin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.347233529411767 |
| Inchi | InChI=1S/C26H34O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11,18,20-23,30H,1,8,10,12H2,2-7H3/t18-,20-,21-,22+,23-,25-,26+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all