(8R,9S,11bR)-5,7,8,11-tetrahydroxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 52943627
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| Compound Synonyms | CHEMBL1287879 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (8R,9S,11bR)-5,7,8,11-tetrahydroxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBOBUWDPMWUBSY-RMWGXZMISA-N |
| Fcsp3 | 0.55 |
| Logs | -3.758 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.556 |
| Compound Name | (8R,9S,11bR)-5,7,8,11-tetrahydroxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.557386430769231 |
| Inchi | InChI=1S/C20H24O6/c1-8-12(21)10-13(22)9-11(15(24)17(10)26-8)20(4)7-5-6-19(2,3)18(20)16(25)14(9)23/h8,12,21-22,24-25H,5-7H2,1-4H3/t8-,12-,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C3=C(C(=C2O1)O)[C@]4(CCCC(C4=C(C3=O)O)(C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all