Melissoidesin U
PubChem CID: 20056148
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| Compound Synonyms | MELISSOIDESIN U, ((1S,3S,4R,6S,8S,9S,10R,11S,13S,15R)-3,8-diacetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,3S,4R,6S,8S,9S,10R,11S,13S,15R)-3,8-diacetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL463161, 763095-90-5 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | NKGOUSHKUVGPNO-CCFAVEKCSA-N |
| Fcsp3 | 0.8076923076923077 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | Melissoidesin U |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 478.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.257 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 478.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3S,4R,6S,8S,9S,10R,11S,13S,15R)-3,8-diacetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.7594084000000016 |
| Inchi | InChI=1S/C26H38O8/c1-12-16-8-17(30)21-25(7)20(34-15(4)29)9-19(33-14(3)28)24(5,6)22(25)18(32-13(2)27)11-26(21,10-16)23(12)31/h16-23,30-31H,1,8-11H2,2-7H3/t16-,17+,18+,19+,20+,21+,22-,23-,25+,26+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]2OC(=O)C)[C@@H](C4=C)O)O)C)(C)C)OC(=O)C |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H38O8 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients