(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162984301
Connections displayed (default: 10).
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| Topological Polar Surface Area | 258.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Is Pains | False |
| Molecular Formula | C32H44O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJQSXJLUIWMCGH-AWKVURLCSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.263 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 684.263 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 684.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.825865600000003 |
| Inchi | InChI=1S/C32H44O16/c1-43-20-6-13(3-4-18(20)36)24-16-8-19(37)21(44-2)7-14(16)5-15(9-33)17(24)12-45-32-30(28(41)26(39)23(11-35)47-32)48-31-29(42)27(40)25(38)22(10-34)46-31/h3-4,6-8,15,17,22-42H,5,9-12H2,1-2H3/t15-,17-,22+,23+,24-,25+,26+,27-,28-,29+,30+,31-,32+/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients