Norcaesalpinin E
PubChem CID: 11773291
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| Compound Synonyms | NORCAESALPININ E, 854038-96-3, 17-norbonducellpin C, CHEBI:65545, [(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate, (1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1-yl acetate, ((1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate, (1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro(3,2-b)furan-1-yl acetate, CHEMBL464574, HY-N7583, AKOS032962755, DA-56250, CS-0134238, Q27133997 |
|---|---|
| Topological Polar Surface Area | 97.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBALQPBIWZLHPR-SJEMMDPOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.053 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.175 |
| Compound Name | Norcaesalpinin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4768208370370375 |
| Inchi | InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3[C@H](C2)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: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: