[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID: 11049658
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL457074 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C25H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDZDWKUMQMINBT-HWOKHOLDSA-N |
| Fcsp3 | 0.56 |
| Logs | -3.428 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.122 |
| Compound Name | [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.189 |
| Formal Charge | 0.0 |
| 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 | -2.2808178000000012 |
| Inchi | InChI=1S/C25H32O12/c1-24(37-17(28)8-5-13-3-6-14(33-2)7-4-13)11-16(27)25(32)9-10-34-23(21(24)25)36-22-20(31)19(30)18(29)15(12-26)35-22/h3-10,15-16,18-23,26-27,29-32H,11-12H2,1-2H3/b8-5+/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@]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)O)O)OC(=O)/C=C/C4=CC=C(C=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all