[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl benzoate
PubChem CID: 71717680
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2336749 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATFPEGWAMNHQHJ-WTVFMWFCSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.09 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.029 |
| Compound Name | [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4659702105263177 |
| Inchi | InChI=1S/C26H32O12/c1-13-18(27)20(29)22(31)25(36-13)35-12-17-19(28)21(30)23(32)26(38-17)37-16-9-7-14(8-10-16)11-34-24(33)15-5-3-2-4-6-15/h2-10,13,17-23,25-32H,11-12H2,1H3/t13-,17+,18-,19+,20+,21-,22+,23+,25+,26+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)COC(=O)C4=CC=CC=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Foetidum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Modavicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavicum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Rupestre (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Dracocephalum Stamineum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dracocephalum Stramonium (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Reference: