[(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID: 101316456
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C32H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USYGRXORRSAVFG-SJJBXHEASA-N |
| Fcsp3 | 0.59375 |
| Logs | -3.719 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.754 |
| Compound Name | [(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.339800539130437 |
| Inchi | InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6-/t22-,23-,26-,27-,28+,29-,30+,31-,32+/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](CC[C@@]2(COC(=O)C)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C\C4=CC=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Pedemontana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Benkara Malabarica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Calea Cuneifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Kitsoni (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Rubida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Helichrysum Dendroideum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mucuna Urens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Murdannia Triquetra (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Notholaena Lemmonii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phlomis Nissolii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Piper Marginatum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Stephania Sasakii (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Tanacetum Balsamitoides (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Verbascum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Viburnum Furcatum (Plant) Rel Props:Source_db:cmaup_ingredients