(2R,3R,4S,5S,6R)-2-[[(1S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44577025
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL442624 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C32H50O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKJKBBDQAFRAJQ-KKAOFZDASA-N |
| Fcsp3 | 0.8125 |
| Logs | -2.723 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.011 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.32 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 658.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6345973391304374 |
| Inchi | InChI=1S/C32H50O14/c1-14(10-33)16-9-15-5-6-19-31(2,13-43-29-26(41)24(39)21(36)17(11-34)44-29)7-4-8-32(19,3)20(15)23(38)28(16)46-30-27(42)25(40)22(37)18(12-35)45-30/h9,14,17-19,21-22,24-27,29-30,33-42H,4-8,10-13H2,1-3H3/t14-,17-,18-,19+,21-,22-,24+,25+,26-,27-,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CO)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Bracteatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clerodendrum Calamitosum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Clerodendrum Chinense (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Clerodendrum Colebrookianum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clerodendrum Cyrtophyllum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Clerodendrum Glandulosum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Clerodendrum Japonicum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Clerodendrum Kaempferi (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Clerodendrum L (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Clerodendrum Laevifolium (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Clerodendrum Paniculatum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Clerodendrum Philippinum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Clerodendrum Phlomidis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Clerodendrum Serratum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Clerodendrum Siphonanthus (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Clerodendrum Splendens (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Clerodendrum Tomentosum (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Clerodendrum Umbellatum (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Clerodendrum Viscosum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Clerodendrum Volubile (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Iris Bungei (Plant) Rel Props:Reference: