Neocaesalpin O
PubChem CID: 73351991
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| Compound Synonyms | Neocaesalpin O, 1053189-53-9, [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate, ((1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho(2,1-f)(1)benzofuran-1-yl) acetate, CHEMBL2386711, AKOS040762782, F92795 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C26H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKLBSFHFNUCCKY-UXYMEOMDSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.931 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.722 |
| Compound Name | Neocaesalpin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.176797600000002 |
| Inchi | InChI=1S/C26H34O10/c1-12(27)33-18-8-9-23(4,5)26(32)22(35-14(3)29)21(34-13(2)28)20-16(24(18,26)6)10-17-15(25(20,7)31)11-19(30)36-17/h10-11,16,18,20-22,31-32H,8-9H2,1-7H3/t16-,18-,20-,21+,22-,24-,25+,26+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C=C4C(=CC(=O)O4)[C@@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(C)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:Reference: - 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:Source_db:cmaup_ingredients;npass_chem_all - 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: