(2S,3R,4S,5S,6R)-2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 90671008
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| Compound Synonyms | CHEMBL3236508 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P34913 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C21H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBPOIRBPAOCVPU-SRGUVOPWSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.288 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.781 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0718558000000007 |
| Inchi | InChI=1S/C21H36O10/c1-10-4-6-11(7-5-10)21(2,3)31-20-18(27)16(25)15(24)13(30-20)9-29-19-17(26)14(23)12(22)8-28-19/h4,11-20,22-27H,5-9H2,1-3H3/t11-,12+,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all