CID 46881127
PubChem CID: 46881127
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1092513 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C26H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWEVPQYCCYWCGH-KHBNPSMGSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.169 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.734 |
| Compound Name | CID 46881127 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5290060000000003 |
| Inchi | InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,9-7-15(14)26(17,4)10-8-18(24)28)19(29)13-33-23-22(32)21(31)20(30)16(12-27)34-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22-,23-,25+,26+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)[C@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients