Bulbineloneside E
PubChem CID: 11828655
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| Compound Synonyms | BULBINELONESIDE E, 1-(3-acetyl-4-((2S,3R,4S,5R)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione, 1-[3-acetyl-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione, CHEMBL500980, 586379-75-1 |
|---|---|
| Topological Polar Surface Area | 290.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[3-acetyl-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C34H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGCASWJNESGTQB-VYXWDZSFSA-N |
| Fcsp3 | 0.3823529411764705 |
| Logs | -5.53 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.832 |
| Compound Name | Bulbineloneside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 714.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.410076270588237 |
| Inchi | InChI=1S/C34H34O17/c1-10-6-14(38)23-24(25(41)12-4-3-5-13(37)21(12)28(23)44)19(10)22-15(39)7-17(20(11(2)36)27(22)43)49-33-31(47)32(16(40)9-48-33)51-34-30(46)29(45)26(42)18(8-35)50-34/h3-7,16,18,26,29-35,37-40,42-43,45-47H,8-9H2,1-2H3/t16-,18-,26-,29+,30-,31-,32+,33+,34+/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C(=O)C)O)C(=O)C6=C(C2=O)C(=CC=C6)O)O |
| Nring | 6.0 |
| 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