4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside
PubChem CID: 10008440
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| Compound Synonyms | 4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside, CHEBI:65741, 2-acetyl-4-(4,5-dihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-3,5-dihydroxyphenyl beta-D-glucopyranoside, BULBINELONESIDE D, CHEMBL447622, Q27134223, 1-[3-acetyl-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione |
|---|---|
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[3-acetyl-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOJYFODHRHWWEN-GQUXZSRASA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -5.597 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.377 |
| Compound Name | 4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 582.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.736529657142859 |
| Inchi | InChI=1S/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)C)O)C(=O)C5=C(C2=O)C(=CC=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bulbinella Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all