Ardisianoside K
PubChem CID: 16109778
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| Compound Synonyms | ARDISIANOSIDE K, CHEMBL374345, 932018-37-6 |
|---|---|
| Topological Polar Surface Area | 349.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,5R,7S,10R,11R,15S,17S,20S,21S,23R)-17,20-bis(hydroxymethyl)-1,2,6,6,10,17-hexamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-7-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C53H86O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLCKGGTZSALHSX-AQYMXCBLSA-N |
| Fcsp3 | 0.9622641509433962 |
| Logs | -3.684 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.011 |
| Compound Name | Ardisianoside K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1074.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.56 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1075.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.097143799999996 |
| Inchi | InChI=1S/C53H86O22/c1-22-31(58)35(62)38(65)44(68-22)74-41-37(64)33(60)26(18-55)70-47(41)71-27-19-67-46(40(34(27)61)73-45-39(66)36(63)32(59)25(17-54)69-45)72-30-11-12-50(5)28(48(30,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,20-56)14-15-53(24,21-57)43-42(75-43)52(23,51)7/h8,22,24-47,54-66H,9-21H2,1-7H3/t22-,24-,25+,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7([C@@H]9[C@@H](O9)[C@@]1([C@H]8C[C@@](CC1)(C)CO)CO)C)C)C)CO)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients