Toxicarioside B
PubChem CID: 49799520
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| Compound Synonyms | TOXICARIOSIDE B, (3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde, (3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, CHEMBL1169682 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C30H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUAYGHQTMPWDRU-VPRBOWIESA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.44 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.43 |
| Compound Name | Toxicarioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4171602000000028 |
| Inchi | InChI=1S/C30H44O11/c1-15-23(34)24(35)25(38-3)26(40-15)41-17-4-7-28(14-31)20-11-21(32)27(2)18(16-10-22(33)39-13-16)6-9-30(27,37)19(20)5-8-29(28,36)12-17/h10,14-15,17-21,23-26,32,34-37H,4-9,11-13H2,1-3H3/t15-,17+,18-,19-,20+,21-,23-,24+,25-,26-,27+,28+,29+,30+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)OC)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all