4H-1-Benzopyran-4-one, 7-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-3-(4-methoxyphenyl)-
PubChem CID: 51136406
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| Compound Synonyms | 4H-1-Benzopyran-4-one, 7-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-3-(4-methoxyphenyl)-, 857677-78-2, NCGC00385081-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C27H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJHJORWYAZKNAL-MFYRMPRMSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.025 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.718 |
| Compound Name | 4H-1-Benzopyran-4-one, 7-[(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-3-(4-methoxyphenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 562.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1065488000000023 |
| Inchi | InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-9-36-18-8-15(6-7-16(18)20(17)29)39-25-23(32)22(31)21(30)19(40-25)10-37-26-24(33)27(34,11-28)12-38-26/h2-9,19,21-26,28,30-34H,10-12H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients