Toonaciliatavarin A
PubChem CID: 57409757
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| Compound Synonyms | Toonaciliatavarin A, (5R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-((3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta(a)phenanthrene-3,7-dione, (5R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione, CHEMBL2035081 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVKILCOBTQTDJC-IPDYAFNSSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.175 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.701 |
| Compound Name | Toonaciliatavarin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.777791200000002 |
| Inchi | InChI=1S/C30H44O6/c1-26(2)21-13-23(34)30(7)20-9-8-17(16-12-18(31)25(36-15-16)27(3,4)35)29(20,6)14-19(32)24(30)28(21,5)11-10-22(26)33/h9-11,16-19,21,24-25,31-32,35H,8,12-15H2,1-7H3/t16-,17+,18-,19-,21+,24-,25-,28+,29+,30-/m1/s1 |
| Smiles | C[C@@]12C[C@H]([C@@H]3[C@]4(C=CC(=O)C([C@@H]4CC(=O)[C@]3(C1=CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)O)O)C)(C)C)C)O |
| Nring | 5.0 |
| 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