Bulbineloneside A
PubChem CID: 10393727
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| Compound Synonyms | BULBINELONESIDE A, 1-(3-acetyl-2-hydroxy-4-methoxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione, 1-[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione, CHEMBL208983, 586354-86-1 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[3-acetyl-2-hydroxy-4-methoxy-6-[(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 | 2.4 |
| Molecular Formula | C30H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLUFNXPBLWPPMS-YXJQTQHRSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.679 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.479 |
| Compound Name | Bulbineloneside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 596.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.958021641860468 |
| Inchi | InChI=1S/C30H28O13/c1-10-7-14(34)21-23(24(35)12-5-4-6-13(33)20(12)27(21)38)18(10)22-16(8-15(41-3)19(11(2)32)26(22)37)42-30-29(40)28(39)25(36)17(9-31)43-30/h4-8,17,25,28-31,33-34,36-37,39-40H,9H2,1-3H3/t17-,25-,28+,29-,30-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)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