Rabdosin C
PubChem CID: 158213
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| Compound Synonyms | Rabdophyllin G, Rabdosin C, 82460-75-1, Isodonoiol, [11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate, Enmein, 8-(acetyloxy)-8,10-deepoxy-13-deoxy-5-hydroxy-, (5-alpha)-, ((1R,4R,8R,9R,10R,11S,13R)-11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo(11.2.1.0,.0,)hexadecan-9-yl)methyl acetic acid, (11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo(11.2.1.01,10.04,9)hexadecan-9-yl)methyl acetate, [(1R,4R,8R,9R,10R,11S,13R)-11-Hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.0,.0,]hexadecan-9-yl]methyl acetic acid, DTXSID701002692, AKOS040747343, FR65671, DA-67090, G88930, [11-Hydroxy-1-(hydroxymethyl)-2,2-dimethyl-8-methylidene-6,7-dioxodecahydro-6H-6a,9-methanobenzo[b]cyclohepta[d]pyran-11b(1H)-yl]methyl acetate |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OCELUFZNLBUKGF-UHFFFAOYSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.179 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.517 |
| Compound Name | Rabdosin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0852450000000013 |
| Inchi | InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3 |
| Smiles | CC(=O)OCC12C(CCC(C1CO)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (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 Rabdosia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients