Patriridoside H
PubChem CID: 71458433
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| Compound Synonyms | Patriridoside H, (2R,3R,4S,5S,6R)-2-(((3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta(b)furan-6a-yl)methoxy)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol, CHEMBL2152446 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C21H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCGBJAYWLFYYJH-LRIWWYBNSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.713 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.442 |
| Compound Name | Patriridoside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.07835120000000079 |
| Inchi | InChI=1S/C21H32O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,12-19,22-27H,1,4-9H2,2H3/t12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@@]1(OCC2=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 Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all