Ceramicine K
PubChem CID: 71720689
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| Compound Synonyms | Ceramicine K, ((4S,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta(a)phenanthren-4-yl) acetate, [(4S,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta[a]phenanthren-4-yl] acetate, CHEMBL2335029 |
|---|---|
| Topological Polar Surface Area | 97.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(4S,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta[a]phenanthren-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C26H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLHWCQAKDXPQEB-ZFOFYTLHSA-N |
| Fcsp3 | 0.6153846153846154 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Ceramicine K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.227748200000001 |
| Inchi | InChI=1S/C26H32O6/c1-14(27)32-17-6-8-20(28)26(4)19-9-11-24(2)16(15-10-12-31-13-15)5-7-18(24)25(19,3)23(30)22(29)21(17)26/h6-8,10,12-13,16-17,19,21-23,29-30H,5,9,11H2,1-4H3/t16-,17-,19-,21+,22+,23+,24-,25-,26-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C=CC(=O)[C@]2([C@H]1[C@H]([C@H]([C@@]3([C@@H]2CC[C@@]4(C3=CC[C@H]4C5=COC=C5)C)C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients