Sarcaglaboside B
PubChem CID: 11545986
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| Compound Synonyms | Sarcaglaboside B, (4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,8,9,9a-tetrahydro-4H-benzo(f)(1)benzofuran-2-one, (4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one, CHEMBL519466, 882652-78-0 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXPRKLBCFLYFKW-BVFXZANDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.273 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.854 |
| Compound Name | Sarcaglaboside B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0861714000000005 |
| Inchi | InChI=1S/C21H28O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h4-5,12-18,20,22-25H,1,6-8H2,2-3H3/t12-,13-,14+,15-,16+,17-,18+,20-,21+/m0/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)C=C[C@@H]([C@@]3(C[C@@H]2OC1=O)C)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 Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all