Deglucocheirotoxol
PubChem CID: 73353724
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| Compound Synonyms | DEGLUCOCHEIROTOXOL, CHEMBL2419852, DTXSID601135040, (3I(2),5I(2))-3-[(6-Deoxy-I(2)-D-gulopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide, 29336-13-8 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C29H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQEKVLJMBGSQGS-PZXOABCJSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.075 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.321 |
| Compound Name | Deglucocheirotoxol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6118982000000033 |
| Inchi | InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27+,28+,29+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)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