3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 10439890
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| Compound Synonyms | Hellebrin, Hellebrigenin 3-O-glucosylrhamnoside, 3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide, 13289-18-4, (3S,5S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, 3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, CHEBI:28271, SCHEMBL868838, LMST01130006 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@][C@]C6)O)CCC[C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,5S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H52O15 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)co1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCSLTSSPIJWEJN-UVOXVOIDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.966 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.191 |
| Synonyms | hellebrin |
| Esol Class | Soluble |
| Functional Groups | CC=O, CO, CO[C@@H](C)OC, c=O, coc |
| Compound Name | 3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.331 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 724.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.2057002235294165 |
| Inchi | InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Caltha Alba (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Caltha Polypetala (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cyclamen Purpurascens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Epipactis Palustris (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Eranthemum Purpurascens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Espeletiopsis Purpurascens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Palustris (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Helleborus Caucasicus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Helleborus Macranthus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Helleborus Multifidus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Helleborus Odorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Helleborus Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Helleborus Serbicus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Helleborus Thibetanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Helleborus Torquatus (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Helleborus Viridis (Plant) Rel Props:Reference:ISBN:9788172362300 - 20. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Lablab Niger (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Pinus Palustris (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Pogostemon Purpurascens (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Stenochlaena Palustris (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Swertia Purpurascens (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Triglochin Palustris (Plant) Rel Props:Reference: