Kamebakaurinin
PubChem CID: 13945510
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| Compound Synonyms | kamebakaurinin, (1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one, (1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one, CHEMBL1165401, 74144-54-0 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4R,9S,10S,11S,13S,16R)-2,11,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCIUAQVTZYTSHZ-XUHSIGFGSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.36 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.211 |
| Compound Name | Kamebakaurinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5831210000000002 |
| Inchi | InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(9-21)6-4-5-18(2,3)13(19)8-14(23)20(15,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,17+,19-,20+/m0/s1 |
| Smiles | CC1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)O)CO)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients