[(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-hydroxyphenyl)prop-2-enoate
PubChem CID: 101416538
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | AZKQDXZMKREFDY-IHYXQNPASA-N |
| Fcsp3 | 0.5416666666666666 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | [(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-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.174 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 510.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(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-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -2.0615837333333342 |
| Inchi | InChI=1S/C24H30O12/c1-23(36-16(28)7-4-12-2-5-13(26)6-3-12)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20-,21+,22?,23+,24-/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@]2([C@@H]1C(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)O |
| Xlogp | -1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C24H30O12 |
- 1. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients