6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2,7-dimethylbenzo[g]chromen-4-one
PubChem CID: 14808362
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2,7-dimethylbenzo[g]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZZNPRPPVZDERQ-JGKRGXLPSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.102 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.091 |
| Compound Name | 6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2,7-dimethylbenzo[g]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.58742472682927 |
| Inchi | InChI=1S/C27H32O14/c1-10-4-13(29)18-15(39-10)6-12-5-14(36-3)11(2)23(17(12)20(18)31)41-25-22(33)21(32)19(30)16(40-25)7-37-26-24(34)27(35,8-28)9-38-26/h4-6,16,19,21-22,24-26,28,30-35H,7-9H2,1-3H3/t16-,19-,21+,22-,24+,25+,26-,27-/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Monticola (Plant) Rel Props:Source_db:cmaup_ingredients