(1S,4aS,6S,7R,7aS)-1-[[6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 163042892
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| Compound Synonyms | DTXSID401098721, (1S,4aS,6S,7R,7aS)-1-[[6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid, 220271-94-3 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C25H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHZBVXGYEGLXCQ-DRCWLHLNSA-N |
| Fcsp3 | 0.52 |
| Logs | -2.174 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.019 |
| Compound Name | (1S,4aS,6S,7R,7aS)-1-[[6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 554.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8935523538461567 |
| Inchi | InChI=1S/C25H30O14/c1-25(35)16(28)7-11-12(22(33)34)8-37-23(18(11)25)39-24-21(32)20(31)19(30)15(38-24)9-36-17(29)5-3-10-2-4-13(26)14(27)6-10/h2-6,8,11,15-16,18-21,23-24,26-28,30-32,35H,7,9H2,1H3,(H,33,34)/b5-3+/t11-,15-,16+,18-,19-,20+,21-,23+,24+,25+/m1/s1 |
| Smiles | C[C@@]1([C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[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)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimocarpus Fumatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients