Iremycin
PubChem CID: 126528
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| Compound Synonyms | Iremycin, 75634-51-4, (9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione, 5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-7-((2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-trans)-, (9R,10R)-10-((2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione, CHEMBL458335, DTXSID60997068, CHEBI:199160, 2-Ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)hexopyranoside |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 915.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | True |
| Molecular Formula | C28H33NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HECQIFUUJRYFRO-VMINLZLMSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Iremycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.216 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 527.216 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 527.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.058818210526318 |
| Inchi | InChI=1S/C28H33NO9/c1-5-28(36)10-9-14-19(27(28)38-17-11-15(29(3)4)22(31)12(2)37-17)26(35)21-20(24(14)33)25(34)18-13(23(21)32)7-6-8-16(18)30/h6-8,12,15,17,22,27,30-31,33,35-36H,5,9-11H2,1-4H3/t12-,15-,17-,22+,27+,28+/m0/s1 |
| Smiles | CC[C@]1(CCC2=C([C@H]1O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients