(2S,3R,4S,5S,6R)-2-[[3-(6-hydroxy-4,5-dimethoxycyclohex-2-en-1-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11972371
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[3-(6-hydroxy-4,5-dimethoxycyclohex-2-en-1-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C23H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCSAWKPAQDMVPL-YOPHBLANSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -2.253 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.942 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[3-(6-hydroxy-4,5-dimethoxycyclohex-2-en-1-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.294239254545456 |
| Inchi | InChI=1S/C23H32O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,14-15,17-28H,7,9-10H2,1-2H3/t12?,14?,15?,17-,18?,19-,20+,21-,22?,23-/m1/s1 |
| Smiles | COC1C=CC(C(C1OC)O)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients