Hirsutanonol 5-O-
PubChem CID: 45783118
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| Compound Synonyms | Hirsutanonol 5-O-glucoside, 93915-36-7, Hirsutanonol 5-O-, A-D-glucopyranoside, Hirsutanonol5-O-glucoside, CHEMBL5280002, (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one, HY-N4043, Hirsutanonol-5-O--D-glucopyranoside, AKOS032962441, FS-9179, MH44378, CS-0024515, 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-5-(-D-glucopyranosyloxy)-, (S)-, (5S)-1,7-Bis(3,4-dihydroxyphenyl)-5-(-D-glucopyranosyloxy)-3-heptanone, NCGC00385759-01!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C25H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDAXQCVBWKSHLB-NAPQKZHBSA-N |
| Fcsp3 | 0.48 |
| Logs | -1.684 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.062 |
| Compound Name | Hirsutanonol 5-O-, A-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7969906666666677 |
| Inchi | InChI=1S/C25H32O11/c26-12-21-22(32)23(33)24(34)25(36-21)35-16(6-2-14-4-8-18(29)20(31)10-14)11-15(27)5-1-13-3-7-17(28)19(30)9-13/h3-4,7-10,16,21-26,28-34H,1-2,5-6,11-12H2/t16-,21+,22+,23-,24+,25+/m0/s1 |
| Smiles | C1=CC(=C(C=C1CC[C@@H](CC(=O)CCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients