(-)-6-Feruloyl-catalpol
PubChem CID: 44566578
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| Compound Synonyms | CHEMBL463912, (-)-6-feruloyl-catalpol, BDBM50250502 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., P47989 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5S,6R,10S)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenoxy]-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT967 |
| Xlogp | -0.8 |
| Molecular Formula | C24H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZQJSFUXSDAPFA-KXANSVNUSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.489 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.105 |
| Compound Name | (-)-6-Feruloyl-catalpol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0837837333333344 |
| Inchi | InChI=1S/C24H30O12/c1-31-14-8-11(2-3-13(14)27)4-6-32-20-12-5-7-33-22(16(12)24(10-26)21(20)36-24)35-23-19(30)18(29)17(28)15(9-25)34-23/h2-8,12,15-23,25-30H,9-10H2,1H3/b6-4+/t12-,15-,16-,17-,18+,19-,20+,21+,22+,23+,24+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stereospermum Personatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all