Norcaesalpinin B
PubChem CID: 10895033
Connections displayed (default: 10).
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| Compound Synonyms | norcaesalpinin B, CHEBI:65543, [(1S,3R,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-3-yl] acetate, ((1S,3R,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-3-yl) acetate, CHEMBL464366, Q27133994, 617713-33-4 |
|---|---|
| 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 | [(1S,3R,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-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPFACQITBMQUJJ-PQIIFOIOSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.304 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.368 |
| Compound Name | Norcaesalpinin B |
| 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)29-18-11-19(30-13(2)25)22(5)16-10-17-15(7-9-28-17)20(26)14(16)6-8-23(22,27)21(18,3)4/h7,9,14,16,18-19,27H,6,8,10-11H2,1-5H3/t14-,16+,18-,19+,22+,23-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H](C([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3CC2)C)O)(C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonducella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Coriaria (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Caesalpinia Cuculata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Caesalpinia Decapetala (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Caesalpinia Echinata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Caesalpinia Japonica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Caesalpinia Mimosoides (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Guilandina Bonducella (Plant) Rel Props:Reference: