(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 102155845
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-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 | -0.9 |
| Molecular Formula | C45H72O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMDYSOWCVAYVMA-HQYSTUFRSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.509 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.746 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-3'-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-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 Swissadme | 0.0 |
| Exact Mass | 900.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 901.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.356728600000002 |
| Inchi | InChI=1S/C45H72O18/c1-18-30-27(63-45(18)29(48)12-21(15-46)17-56-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(28(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h6,18-21,23-42,46-55H,7-17H2,1-5H3/t18-,19-,20-,21+,23-,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]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19[C@H](C[C@@H](CO9)CO)O |
| 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 Euphorbia Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Fagopyrum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Garcinia Latissima (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Gentiana Bellidifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Lycopodium Paniculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Lygodium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Microlepia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Mikania Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Mollugo Cerviana (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Neoboutonia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Parkia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Paullinia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Piper Puberulum (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Podocarpus Blumei (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Ranunculus Bulbosus (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Selinum Papyraceum (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Sideritis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Solanum Virginianum (Plant) Rel Props:Source_db:cmaup_ingredients