3-O-[alpha-L-ramnopyranosyl(1 to 2)]-O-[alpha-L-ramnopyranosyl(1 to 4)]-O-beta-D-galactopyranosid(1)]-(25S)-spirost-5-ene-3beta-ol
PubChem CID: 10653210
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| Compound Synonyms | CHEMBL2036082, (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol, 3-O-[alpha-L-ramnopyranosyl(1 to 2)]-O-[alpha-L-ramnopyranosyl(1 to 4)]-O-beta-D-galactopyranosid(1)]-(25S)-spirost-5-ene-3beta-ol |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C45H72O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNONINPVFQTJOC-OKJXOJKZSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -4.272 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.84 |
| Compound Name | 3-O-[alpha-L-ramnopyranosyl(1 to 2)]-O-[alpha-L-ramnopyranosyl(1 to 4)]-O-beta-D-galactopyranosid(1)]-(25S)-spirost-5-ene-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 868.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 868.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 869.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6103410000000045 |
| Inchi | InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adenium Obesum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Albizia Schimperana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Berkheya Radula (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Borassus Flabellifer (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Buxus Rolfei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Calocedrus Macrolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Canarium Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Capsicum Baccatum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Daphniphyllum Subverticillatum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Euphorbia Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Fagopyrum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Garcinia Latissima (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Gentiana Bellidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Lycopodium Paniculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lygodium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Microlepia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Mikania Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Mollugo Cerviana (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Neoboutonia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Parkia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Paullinia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Piper Puberulum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Podocarpus Blumei (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Ranunculus Bulbosus (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Salvia Horminum (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Selinum Papyraceum (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Sideritis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Solanum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Solanum Virginianum (Plant) Rel Props:Source_db:cmaup_ingredients