Cassiaside B
PubChem CID: 14189967
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| Compound Synonyms | Cassiaside B, 119170-51-3, CassiasideB, 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-methylbenzo[g]chromen-4-one, CHEBI:197161, DTXSID101108365, HY-N8148, AKOS040760312, DA-62085, CS-0140206, 6-[(6-O-D-APio-, A-D-furanosyl-, A-D-glucopyranosyl)oxy]-5-hydroxy-8-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one, 6-[(6-O-D-Apio-I(2)-D-furanosyl-I(2)-D-glucopyranosyl)oxy]-5-hydroxy-8-methoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| 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-methylbenzo[g]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C26H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIVCJAYDAMQSJO-PAMAHNMISA-N |
| Fcsp3 | 0.5 |
| Logs | -3.383 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.266 |
| Compound Name | Cassiaside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2736744000000013 |
| Inchi | InChI=1S/C26H30O14/c1-10-3-13(28)18-14(38-10)5-11-4-12(35-2)6-15(17(11)20(18)30)39-24-22(32)21(31)19(29)16(40-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19,21-25,27,29-34H,7-9H2,1-2H3/t16-,19-,21+,22-,23+,24-,25-,26-/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)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)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Monticola (Plant) Rel Props:Source_db:cmaup_ingredients