Dehydrosoyasaponin I
PubChem CID: 656760
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dehydrosoyasaponin I, Soyasaponin Be, 117210-14-7, DHS-I, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid, C13837, CHEMBL5282884, SCHEMBL19798149, CHEBI:34668, DTXSID501315136, AKOS040763701, FS-7118, DA-62749, HY-107301, CS-0027912, Q27116211 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C1CCC1C2CCC2C3CCC(CC4CCCCC4CC4CCCCC4CC4CCCCC4)CC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))C=O)O))))O[C@H]CC[C@][C@H][C@@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6=O))))))C)))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2C1CCC1C2CCC2C3CCC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CC3CCC21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H76O18 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3=CCC4C5CCC(OC6OCCCC6OC6OCCCC6OC6CCCCO6)CC5CCC4C3CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CROUPKILZUPLQA-ITVSDQETSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.779 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.25 |
| Synonyms | 22-ketone,3-o-[alpha-l-rhamnopyranosyl-(1¡ú2)-beta-d-galactopyranosyl-(1¡+, dehydro-soyasaponin-i, dehydrosoyasaponin i |
| Functional Groups | CC(=O)O, CC(C)=O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Dehydrosoyasaponin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 940.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 940.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 941.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.3724316000000005 |
| Inchi | InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/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]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Pseudopectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aglaia Australiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allagopappus Viscosissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Astragalus Pycnanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Astragalus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Atuna Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Berberis Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Berlinia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Bonamia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ceanothus Integerrimus (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Citrus Rugulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cymodocea Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Diplacus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dunalia Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Fumaria Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hedysarum Polybotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hydrangea Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Jamesoniella Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Lepidosperma Ustulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Macadamia Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 25. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Papaver Tatricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Peltogyne Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11201229 - 29. Outgoing r'ship
FOUND_INto/from Pterodon Emarginatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Pulsatilla Campanella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Ranunculus Peltatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Rosulabryum Capillare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Swertia Decussata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients