Ternatoside C
PubChem CID: 17757758
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| Compound Synonyms | Ternatoside C, 6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H23N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVEJLNJNUGZYTG-UKMCQSRUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.232 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.609 |
| Compound Name | Ternatoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.154 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 465.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0942938117647065 |
| Inchi | InChI=1S/C24H23N3O7/c28-10-17-19(29)20(30)21(31)24(34-17)33-11-5-6-12-13-7-8-27-22(18(13)25-16(12)9-11)26-15-4-2-1-3-14(15)23(27)32/h1-6,9,17,19-21,24-25,28-31H,7-8,10H2/t17-,19-,20+,21-,24-/m1/s1 |
| Smiles | C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=C(N4)C=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ranunculus Ternatus (Plant) Rel Props:Source_db:cmaup_ingredients