Fumiquinazoline L
PubChem CID: 71604972
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| Compound Synonyms | Fumiquinazoline L, CHEBI:198197, (1R,4R)-4-[[(3aS,4R)-4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-1-hydroxy-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R)-4-[[(3aS,4R)-4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-1-hydroxy-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C25H23N5O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKZFZDRHGYBXFJ-VZUVYGPKSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.646 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.603 |
| Compound Name | Fumiquinazoline L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 473.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 473.17 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 473.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.794617514285715 |
| Inchi | InChI=1S/C25H23N5O5/c1-23(34)20-26-15-8-4-2-6-13(15)19(32)29(20)17(18(31)27-23)12-25(35)14-7-3-5-9-16(14)30-21(25)28-24(10-11-24)22(30)33/h2-9,17,21,28,34-35H,10-12H2,1H3,(H,27,31)/t17-,21+,23-,25-/m1/s1 |
| Smiles | C[C@]1(C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@@]4([C@H]5NC6(CC6)C(=O)N5C7=CC=CC=C74)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients