Puqietinonoside
PubChem CID: 21575476
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| Compound Synonyms | puqietinonoside, (3S,5S,8S,9S,10R,13S,14S,17R)-17-((1S)-1-((2R,5S)-1,5-dimethylpiperidin-2-yl)ethyl)-10,13-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-6-one, (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one, CHEMBL504751, 848644-16-6 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C34H57NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRPUWGWLJURVLD-BFSGSYDSSA-N |
| Fcsp3 | 0.9705882352941176 |
| Logs | -4.187 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.107 |
| Compound Name | Puqietinonoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 591.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 591.414 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 591.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.064746000000003 |
| Inchi | InChI=1S/C34H57NO7/c1-18-6-9-26(35(5)16-18)19(2)22-7-8-23-21-15-27(37)25-14-20(10-12-34(25,4)24(21)11-13-33(22,23)3)41-32-31(40)30(39)29(38)28(17-36)42-32/h18-26,28-32,36,38-40H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,28+,29+,30-,31+,32+,33+,34+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Prezewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fritillaria Puqiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all