Toonaciliatavarin E
PubChem CID: 70696412
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| Compound Synonyms | Toonaciliatavarin E, (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-((2R,3R,4R,5S)-3,4,6-trihydroxy-5,6-dimethylheptan-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-3-one, (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3R,4R,5S)-3,4,6-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, CHEMBL2035085 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3R,4R,5S)-3,4,6-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C31H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPEPAMACPMHGCE-ZKEHMZMFSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.831 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.758 |
| Compound Name | Toonaciliatavarin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2446686000000025 |
| Inchi | InChI=1S/C31H52O4/c1-18(25(33)26(34)19(2)28(5,6)35)20-12-16-31(9)22-10-11-23-27(3,4)24(32)14-15-29(23,7)21(22)13-17-30(20,31)8/h10,18-21,23,25-26,33-35H,11-17H2,1-9H3/t18-,19+,20+,21+,23+,25-,26-,29-,30+,31-/m1/s1 |
| Smiles | C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H]([C@@H]([C@H](C)C(C)(C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all