Ceramicine L
PubChem CID: 71718852
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| Compound Synonyms | Ceramicine L, (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,6,7-trihydroxy-4,8,10,13-tetramethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-1-one, (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,6,7-trihydroxy-4,8,10,13-tetramethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-1-one, CHEMBL2335030 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,6,7-trihydroxy-4,8,10,13-tetramethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C25H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYWHPZZHPATFAR-MIWZOCFRSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.319 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.56 |
| Compound Name | Ceramicine L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9480945333333346 |
| Inchi | InChI=1S/C25H32O5/c1-22-10-7-17-24(3,16(22)6-5-15(22)14-9-12-30-13-14)21(28)19(27)20-23(2,29)11-8-18(26)25(17,20)4/h6,8-9,11-13,15,17,19-21,27-29H,5,7,10H2,1-4H3/t15-,17-,19+,20-,21+,22-,23+,24-,25-/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)O)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