(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2R,7R,10S,11R,14R,15R,16S,17R,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162942987
Connections displayed (default: 10).
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| Topological Polar Surface Area | 241.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2R,7R,10S,11R,14R,15R,16S,17R,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C45H73NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGVSETXHNHBTRK-PYBQEQLXSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.463 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.424 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2R,7R,10S,11R,14R,15R,16S,17R,20R,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 867.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 867.498 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 868.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.834340200000003 |
| Inchi | InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,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-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)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)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Lemmoni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alcea Nudiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Arum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Boronia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Capparis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Chloranthus Holostegius (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Corydalis Crystallina (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Lomandra Hastilis (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Primula Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients