Sarcaglaboside D
PubChem CID: 11497571
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| Compound Synonyms | SARCAGLABOSIDE D, (5R,6S,7aS)-5-(3-((2R,3R,4S,5S,6R)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxyprop-1-en-2-yl)-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one, (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one, CHEMBL514349, 882652-80-4 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C26H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYVXYMLUZXJHAU-LVVJISPMSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -2.496 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.425 |
| Compound Name | Sarcaglaboside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.929583600000001 |
| Inchi | InChI=1S/C26H38O12/c1-5-25(4)7-16-14(13(3)22(32)37-16)6-15(25)12(2)8-34-23-20(30)19(29)18(28)17(38-23)9-35-24-21(31)26(33,10-27)11-36-24/h5,15-21,23-24,27-31,33H,1-2,6-11H2,3-4H3/t15-,16-,17+,18+,19-,20+,21-,23+,24+,25+,26+/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[C@H]4[C@@H]([C@](CO4)(CO)O)O)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