Melissoidesin P
PubChem CID: 20056143
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MELISSOIDESIN P, ((1S,2R,3R,4S,6S,9S,10S,11S,13S,15R)-2,6,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,2R,3R,4S,6S,9S,10S,11S,13S,15R)-2,6,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL462974, 763095-86-9 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,3R,4S,6S,9S,10S,11S,13S,15R)-2,6,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUIISUPYQATGOA-PTSBWHOISA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Melissoidesin P |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7776496000000006 |
| Inchi | InChI=1S/C22H34O6/c1-10-12-8-13(24)16-21(5)7-6-14(25)20(3,4)17(21)15(28-11(2)23)19(27)22(16,9-12)18(10)26/h12-19,24-27H,1,6-9H2,2-5H3/t12-,13+,14+,15-,16+,17-,18-,19+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@@](CC[C@@H](C2(C)C)O)([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]1O)[C@@H](C4=C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients