Ftidkiazunxncj-wbyqcalvsa-
PubChem CID: 21636136
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| Compound Synonyms | SCHEMBL15173027, FTIDKIAZUNXNCJ-WBYQCALVSA-, CHEBI:182640, NCGC00385793-01, (3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]uran-2-one, InChI=1/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,20+,21+/m0/s1, NCGC00385793-01_C21H30O9_Azuleno[4,5-b]furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)decahydro-6-hydroxy-6-methyl-3,9-bis(methylene)-, (3aS,6R,6aR,8S,9aR,9bS)- |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C21H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTIDKIAZUNXNCJ-WBYQCALVSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.254 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.342 |
| Compound Name | Ftidkiazunxncj-wbyqcalvsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7379644000000005 |
| Inchi | InChI=1S/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,20+,21+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients