Ceramicine G
PubChem CID: 51041021
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ceramicine G, Methyl (1S,2R,6R,7R,8R,9S,10R,14R,15S)-14-(furan-3-yl)-8,9-dihydroxy-2,6,10,15-tetramethyl-3-oxotetracyclo(8.7.0.0,.0,)heptadeca-4,11-diene-6-carboxylic acid, Methyl (1S,2R,6R,7R,8R,9S,10R,14R,15S)-14-(furan-3-yl)-8,9-dihydroxy-2,6,10,15-tetramethyl-3-oxotetracyclo[8.7.0.0,.0,]heptadeca-4,11-diene-6-carboxylic acid, methyl (4R,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthrene-4-carboxylate, methyl (4R,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carboxylate, CHEMBL2335025 |
|---|---|
| Topological Polar Surface Area | 97.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (4R,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C27H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBHWVBQIRYCJIX-WAXOFRPGSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -4.489 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.822 |
| Compound Name | Ceramicine G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.601011812121214 |
| Inchi | InChI=1S/C27H34O6/c1-24-11-8-18-26(3,17(24)7-6-16(24)15-10-13-33-14-15)22(30)20(29)21-25(2,23(31)32-5)12-9-19(28)27(18,21)4/h7,9-10,12-14,16,18,20-22,29-30H,6,8,11H2,1-5H3/t16-,18-,20+,21-,22+,24-,25+,26-,27-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@@H]([C@H]([C@H]([C@]3(C1=CC[C@H]2C5=COC=C5)C)O)O)[C@](C=CC4=O)(C)C(=O)OC)C |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Chisocheton Cumingianus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chisocheton Siamensis (Plant) Rel Props:Reference: