Fumiquinazoline O
PubChem CID: 71605144
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Fumiquinazoline O, (1R,4R)-4-[[(3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-1-methoxy-1,2-dimethyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione, (1R,4R)-4-(((3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro(3aH-imidazo(1,2-a)indole-2,1'-cyclopropane)-4-yl)methyl)-1-methoxy-1,2-dimethyl-4H-pyrazino(2,1-b)quinazoline-3,6-dione, CHEBI:225152 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R)-4-[[(3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-1-methoxy-1,2-dimethyl-4H-pyrazino[2,1-b]quinazoline-3,6-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C29H29N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHERQHRKBDORHU-OMBJRFEESA-N |
| Fcsp3 | 0.4137931034482758 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Fumiquinazoline O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 543.212 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 543.212 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 543.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.256496000000002 |
| Inchi | InChI=1S/C29H29N5O6/c1-16(35)34-25-29(39,18-10-6-8-12-20(18)33(25)26(38)28(34)13-14-28)15-21-23(37)31(3)27(2,40-4)24-30-19-11-7-5-9-17(19)22(36)32(21)24/h5-12,21,25,39H,13-15H2,1-4H3/t21-,25-,27-,29-/m1/s1 |
| Smiles | CC(=O)N1[C@@H]2[C@](C3=CC=CC=C3N2C(=O)C14CC4)(C[C@@H]5C(=O)N([C@](C6=NC7=CC=CC=C7C(=O)N56)(C)OC)C)O |
| 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