Isocampneoside I
PubChem CID: 101849132
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| Compound Synonyms | Isocampneoside I, HY-N12719, CS-1047458 |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C30H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEEKDIJUYMOYHW-FAPGXYGISA-N |
| Fcsp3 | 0.5 |
| Logs | -2.15 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.136 |
| Compound Name | Isocampneoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 654.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6192750782608734 |
| Inchi | InChI=1S/C30H38O16/c1-13-23(36)25(38)26(39)30(44-13)46-28-24(37)21(12-42-22(35)8-4-14-3-6-16(31)18(33)9-14)45-29(27(28)40)43-11-20(41-2)15-5-7-17(32)19(34)10-15/h3-10,13,20-21,23-34,36-40H,11-12H2,1-2H3/b8-4+/t13-,20?,21+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCC(C3=CC(=C(C=C3)O)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients