[(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 23304380
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C25H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOCASNZLOPRAJY-IPULHORUSA-N |
| Fcsp3 | 0.56 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 524.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7407178000000014 |
| Inchi | InChI=1S/C25H32O12/c1-25(32)10-16(35-18(28)6-4-12-3-5-14(27)15(9-12)33-2)13-7-8-34-23(19(13)25)37-24-22(31)21(30)20(29)17(11-26)36-24/h3-9,13,16-17,19-24,26-27,29-32H,10-11H2,1-2H3/b6-4-/t13-,16?,17+,19+,20+,21+,22+,23-,24-,25-/m0/s1 |
| Smiles | C[C@@]1(CC([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C\C4=CC(=C(C=C4)O)OC)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients