Guidongnin B
PubChem CID: 12067305
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| Compound Synonyms | guidongnin B, (1S,3'aR,5R,6S,7'aR,9R,10R)-3'a,10-dimethylspiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione, (1S,3'aR,5R,6S,7'aR,9R,10R)-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione, CHEMBL455057, 596096-11-6 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3'aR,5R,6S,7'aR,9R,10R)-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVVWTQICVCAEKK-VWGMWKOWSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.472 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.845 |
| Compound Name | Guidongnin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9597226000000005 |
| Inchi | InChI=1S/C20H26O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h11-14H,3-10H2,1-2H3/t11-,12-,13+,14-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@@]5([C@H]4C(=O)OC5)C)COC(=O)[C@]3(C2)C1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients