[(2R,3S,4S,5R,6R)-6-[[(4S,4aS,7aS)-7-(hydroxymethyl)-3-oxo-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 44255333
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| Compound Synonyms | CHEMBL1078907 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(4S,4aS,7aS)-7-(hydroxymethyl)-3-oxo-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C27H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRSXXJYRGDMBIT-BFKATWTQSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(4S,4aS,7aS)-7-(hydroxymethyl)-3-oxo-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.2 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 566.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1958472000000024 |
| Inchi | InChI=1S/C27H34O13/c1-35-18-7-13(8-19(36-2)22(18)30)3-6-21(29)37-12-20-23(31)24(32)25(33)27(40-20)39-11-17-15-5-4-14(9-28)16(15)10-38-26(17)34/h3-4,6-8,15-17,20,23-25,27-28,30-33H,5,9-12H2,1-2H3/b6-3+/t15-,16+,17+,20+,23+,24-,25+,27+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]4CC=C([C@H]4COC3=O)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients