Ceramicine I
PubChem CID: 51041218
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| Compound Synonyms | Ceramicine I, ((1R,2S,4S,5S,6S,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo(10.6.1.02,10.05,9.015,19)nonadeca-8,16-dien-4-yl) acetate, [(1R,2S,4S,5S,6S,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-4-yl] acetate, CHEMBL2335027 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4S,5S,6S,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C28H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCOIBLURWHFKMR-XWQWWSFPSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.607 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.283 |
| Compound Name | Ceramicine I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.640682329411765 |
| Inchi | InChI=1S/C28H34O6/c1-15(29)34-21-12-19-27(4,18-7-6-17(26(18,21)3)16-9-11-32-13-16)24(31)22-23-25(2,14-33-22)10-8-20(30)28(19,23)5/h7-11,13,17,19,21-24,31H,6,12,14H2,1-5H3/t17-,19-,21-,22+,23-,24+,25-,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@@]3([C@H]4[C@H]([C@H]([C@]2(C5=CC[C@H]([C@]15C)C6=COC=C6)C)O)OC[C@@]4(C=CC3=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients