Wushanicariin
PubChem CID: 3082728
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| Compound Synonyms | Wushanicariin, 115516-53-5, DTXSID60151128, 3',5',7-Trihydroxy-4'-methoxy-6-(3,3-dimethylallyl)flavone-7-glucopyranoside, 4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-7-(beta-D-glucopyranosyloxy)-6-(3-methyl-2-butenyl)-, 2-(3,5-dihydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, DTXCID0073619 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C27H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLNBDBPIVSGXJA-ZANOAUCBSA-N |
| Fcsp3 | 0.3703703703703703 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Wushanicariin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 530.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8734401473684215 |
| Inchi | InChI=1S/C27H30O11/c1-12(2)4-5-13-6-15-16(29)9-19(14-7-17(30)26(35-3)18(31)8-14)36-21(15)10-20(13)37-27-25(34)24(33)23(32)22(11-28)38-27/h4,6-10,22-25,27-28,30-34H,5,11H2,1-3H3/t22-,23-,24+,25-,27-/m1/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=CC2=O)C4=CC(=C(C(=C4)O)OC)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients