Caesalpinin D
PubChem CID: 11419457
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| Compound Synonyms | caesalpinin D, CHEBI:65540, (3bS,5aR,6S,6aR,10S,10aS,10bS,10cR)-6a-hydroxy-7,7,10a-trimethyl-4-oxo-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodecahydro-4H-phenanthro[3,2-b:10,1-b'c']difuran-6,10-diyl diacetate, [(1S,8S,11R,12S,13R,17S,18S,19R)-12-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate, ((1S,8S,11R,12S,13R,17S,18S,19R)-12-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo(9.7.1.03,7.08,19.013,18)nonadeca-3(7),5-dien-17-yl) acetate, (3bS,5aR,6S,6aR,10S,10aS,10bS,10cR)-6a-hydroxy-7,7,10a-trimethyl-4-oxo-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodecahydro-4H-phenanthro(3,2-b:10,1-b'c')difuran-6,10-diyl diacetate, CHEMBL517321, Q27133991, 853302-65-5 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,8S,11R,12S,13R,17S,18S,19R)-12-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QAYOIGPJKWWLOT-WXRFRXGMSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.022 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.964 |
| Compound Name | Caesalpinin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.003400200000001 |
| Inchi | InChI=1S/C24H30O8/c1-11(25)30-16-6-8-22(3,4)24(28)20(31-12(2)26)19-18-14(23(16,24)5)10-15-13(7-9-29-15)17(18)21(27)32-19/h7,9,14,16-20,28H,6,8,10H2,1-5H3/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H]([C@@H]2OC(=O)C)OC5=O)C)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients