Ceramicines A
PubChem CID: 24948959
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| Compound Synonyms | ceramicines A, ((4S,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta(a)phenanthren-6-yl) acetate, [(4S,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate, CHEMBL457896 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(4S,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C26H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTSROXJVONSDFR-ZFOFYTLHSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.147 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.556 |
| Compound Name | Ceramicines A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.22 |
| Formal Charge | 0.0 |
| 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 | -4.2277482 |
| Inchi | InChI=1S/C26H32O6/c1-14(27)32-22-21-17(28)6-8-20(29)26(21,4)19-9-11-24(2)16(15-10-12-31-13-15)5-7-18(24)25(19,3)23(22)30/h6-8,10,12-13,16-17,19,21-23,28,30H,5,9,11H2,1-4H3/t16-,17-,19-,21+,22+,23+,24-,25-,26-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@H](C=CC(=O)[C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]1O)C)C5=COC=C5)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all