methyl (1S,4aS,7R,7aS)-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID: 23643734
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| Compound Synonyms | CHEMBL1077226 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C26H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGHZVZYRYYMUTI-NZIYMCKGSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.215 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.279 |
| Compound Name | methyl (1S,4aS,7R,7aS)-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 548.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.728727553846156 |
| Inchi | InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13-,16-,17-,18-,19-,20+,21-,24+,25+,26-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)[C@@H](C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all