Bonducellpin F
PubChem CID: 23642923
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| Compound Synonyms | bonducellpin F, ((4aR,5S,6R,6aR,11aS,11bR)-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho(2,1-f)(1)benzofuran-6-yl) acetate, [(4aR,5S,6R,6aR,11aS,11bR)-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate, CHEMBL252322, 955999-17-4 |
|---|---|
| Topological Polar Surface Area | 97.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aR,5S,6R,6aR,11aS,11bR)-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XKTJWVAVUXZAPA-ISSLHIBUSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.783 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.788 |
| Compound Name | Bonducellpin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.174694857142858 |
| Inchi | InChI=1S/C22H28O6/c1-11-13-7-9-27-15(13)10-14-17(11)18(28-12(2)23)19(25)22(26)20(3,4)8-6-16(24)21(14,22)5/h7,9,14,17-19,25-26H,1,6,8,10H2,2-5H3/t14-,17-,18+,19-,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C(C2=C)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1O)O)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all