Sarcaglaboside C
PubChem CID: 11596696
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| Compound Synonyms | Sarcaglaboside C, (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-(3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyprop-1-en-2-yl)-4,5,7,7a-tetrahydro-1-benzofuran-2-one, (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one, CHEMBL520747, 882652-79-1 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQVQMIABESRMFA-YYDGTUDOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.147 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.626 |
| Compound Name | Sarcaglaboside C |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4235705999999997 |
| Inchi | InChI=1S/C21H30O8/c1-5-21(4)7-14-12(11(3)19(26)28-14)6-13(21)10(2)9-27-20-18(25)17(24)16(23)15(8-22)29-20/h5,13-18,20,22-25H,1-2,6-9H2,3-4H3/t13-,14-,15+,16+,17-,18+,20+,21+/m0/s1 |
| Smiles | CC1=C2C[C@H]([C@](C[C@@H]2OC1=O)(C)C=C)C(=C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| 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