(3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-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-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID: 21636137
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| Compound Synonyms | CHEMBL3622758, DTXSID201106548, 106009-45-4, (3S,3aS,6aR,8S,9aR,9bS)-8-(I(2)-D-Glucopyranosyloxy)decahydro-3-methyl-6,9-bis(methylene)azuleno[4,5-b]furan-2(3H)-one |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-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-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LBJIOPYQHNZVLF-FKWIIEMVSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.23 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.314 |
| Compound Name | (3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-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-octahydro-3H-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0860706 |
| Inchi | InChI=1S/C21H30O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h9,11-19,21-25H,1,3-7H2,2H3/t9-,11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nemorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Wightii (Plant) Rel Props:Source_db:npass_chem_all