(1S,5S,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one
PubChem CID: 11439770
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| Compound Synonyms | Kadsurenin C, (1S,5S,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one, CHEBI:132651, G89125, (1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one, 145722-88-9 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | YYEUHNBQISBESB-OFUJBLJQSA-N |
| Fcsp3 | 0.4761904761904761 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | (1S,5S,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.4372600307692314 |
| Inchi | InChI=1S/C21H26O5/c1-6-7-14-11-21(26-5)12(2)17(18(19(14)22)20(21)23)13-8-9-15(24-3)16(10-13)25-4/h6,8-12,17-18,20,23H,1,7H2,2-5H3/t12-,17+,18-,20-,21+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]2[C@H]([C@@]1(C=C(C2=O)CC=C)OC)O)C3=CC(=C(C=C3)OC)OC |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H26O5 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients