(E,2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-7-hydroxy-6-methylhept-5-enoic acid
PubChem CID: 73356658
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| Compound Synonyms | CHEMBL2407434 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E,2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-7-hydroxy-6-methylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C20H35N3O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTAOPGCXFVDOPY-FONUMWRQSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.789 |
| Rotatable Bond Count | 12.0 |
| Logd | -1.572 |
| Compound Name | (E,2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-7-hydroxy-6-methylhept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 461.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 461.237 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 461.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.40367440000000077 |
| Inchi | InChI=1S/C20H35N3O9/c1-11(9-24)3-2-4-13(18(29)30)14-8-23(20(21)22-14)7-12(25)5-6-31-19-17(28)16(27)15(26)10-32-19/h3,12-17,19,24-28H,2,4-10H2,1H3,(H2,21,22)(H,29,30)/b11-3+/t12?,13-,14+,15-,16+,17-,19+/m1/s1 |
| Smiles | C/C(=C\CC[C@H]([C@@H]1CN(C(=N1)N)CC(CCO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)C(=O)O)/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all