Multiflorin A
PubChem CID: 5319939
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| Compound Synonyms | Multiflorin A, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate, 1350028-90-8, 61358-52-9, Multiflorin A (Prunuside A), SCHEMBL8221364, DTXSID90976886, HY-N12326, 3-[4-O-(6-O-Acetyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]-4',5,7-trihydroxyflavone, DA-55766, CS-0897797, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 4-O-(6-O-acetylhexopyranosyl)-6-deoxyhexopyranoside |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C29H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXOPSQZLBRPJGX-KEBUVGJQSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.682 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.434 |
| Compound Name | Multiflorin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 636.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9295769111111127 |
| Inchi | InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients