Fumiquinazoline P
PubChem CID: 71605145
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| Compound Synonyms | Fumiquinazoline P, (4R)-4-[[(3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-2-methyl-1-methylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione, (4R)-4-(((3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro(3aH-imidazo(1,2-a)indole-2,1'-cyclopropane)-4-yl)methyl)-2-methyl-1-methylidene-4H-pyrazino(2,1-b)quinazoline-3,6-dione, CHEBI:199396 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R)-4-[[(3aS,4R)-3-acetyl-4-hydroxy-1-oxospiro[3aH-imidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-2-methyl-1-methylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C28H25N5O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXZYKPMOYXVAFL-LFGPKHSOSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -4.761 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.804 |
| Compound Name | Fumiquinazoline P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 511.186 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 511.186 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 511.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.429214547368423 |
| Inchi | InChI=1S/C28H25N5O5/c1-15-22-29-19-10-6-4-8-17(19)23(35)31(22)21(24(36)30(15)3)14-28(38)18-9-5-7-11-20(18)32-25(28)33(16(2)34)27(12-13-27)26(32)37/h4-11,21,25,38H,1,12-14H2,2-3H3/t21-,25-,28-/m1/s1 |
| Smiles | CC(=O)N1[C@@H]2[C@](C3=CC=CC=C3N2C(=O)C14CC4)(C[C@@H]5C(=O)N(C(=C)C6=NC7=CC=CC=C7C(=O)N56)C)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