Norcaesalpinin A
PubChem CID: 11015267
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| Compound Synonyms | norcaesalpinin A, CHEBI:65542, [(1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate, ((1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-2-yl) acetate, CHEMBL464365, Q27133993, 617713-32-3 |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOBRISMVUYEESV-XCTTXMKUSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.772 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.572 |
| Compound Name | Norcaesalpinin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9508465333333347 |
| Inchi | InChI=1S/C23H30O7/c1-12(24)29-18-11-21(3,4)23(27)8-6-14-16(22(23,5)20(18)30-13(2)25)10-17-15(19(14)26)7-9-28-17/h7,9,14,16,18,20,27H,6,8,10-11H2,1-5H3/t14-,16+,18+,20+,22+,23-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC([C@@]2(CC[C@@H]3[C@@H]([C@]2([C@H]1OC(=O)C)C)CC4=C(C3=O)C=CO4)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonducella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all