Bulbineloneside B
PubChem CID: 10951777
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| Compound Synonyms | BULBINELONESIDE B, 1-(3-acetyl-2,4-dihydroxy-6-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione, 1-[3-acetyl-2,4-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione, CHEMBL458306, 586354-87-2 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[3-acetyl-2,4-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C28H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDSKQDYWXLYLCQ-UCKGPBDVSA-N |
| Fcsp3 | 0.25 |
| Logs | -6.997 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.548 |
| Compound Name | Bulbineloneside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.676325600000002 |
| Inchi | InChI=1S/C28H24O12/c1-9-6-13(31)20-22(23(34)11-4-3-5-12(30)19(11)26(20)37)17(9)21-16(7-14(32)18(10(2)29)25(21)36)40-28-27(38)24(35)15(33)8-39-28/h3-7,15,24,27-28,30-33,35-36,38H,8H2,1-2H3/t15-,24+,27-,28+/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1C3=C(C=C(C(=C3O)C(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)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