[(1R,2S,6S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate
PubChem CID: 74787566
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,6S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C23H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKNILCMFRRDTEY-KAPZOGEHSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -1.814 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.391 |
| Compound Name | [(1R,2S,6S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7495101333333352 |
| Inchi | InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13?,14-,15?,16?,17?,18?,19?,21?,22?,23+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)OC2[C@H]3C=COC([C@H]3[C@@]4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients