(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6,7-dihydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 162988849
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| Compound Synonyms | DTXSID301098811, (1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6,7-dihydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid, 220271-93-2 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,6S,7R,7aS)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C25H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCPZTWAULZJVIK-YGPPJHJASA-N |
| Fcsp3 | 0.52 |
| Logs | -2.364 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.076 |
| Compound Name | (1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6,7-dihydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-7-methylcyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0178545052631596 |
| Inchi | InChI=1S/C25H30O13/c1-25(34)16(27)8-13-14(22(32)33)9-36-23(18(13)25)38-24-21(31)20(30)19(29)15(37-24)10-35-17(28)7-4-11-2-5-12(26)6-3-11/h2-7,9,13,15-16,18-21,23-24,26-27,29-31,34H,8,10H2,1H3,(H,32,33)/b7-4+/t13-,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 |
| 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