Fumiquinazoline K
PubChem CID: 71604971
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| Compound Synonyms | Fumiquinazoline K, (1R,3R,15R,28S)-3-hydroxy-27-methylspiro[10,13,17,25,27-pentazaheptacyclo[13.10.2.13,10.04,9.016,25.018,23.013,28]octacosa-4,6,8,16,18,20,22-heptaene-12,1'-cyclopropane]-11,24,26-trione, (1R,3R,15R,28S)-3-hydroxy-27-methylspiro(10,13,17,25,27-pentazaheptacyclo(13.10.2.13,10.04,9.016,25.018,23.013,28)octacosa-4,6,8,16,18,20,22-heptaene-12,1'-cyclopropane)-11,24,26-trione, CHEBI:221623 |
|---|---|
| Topological Polar Surface Area | 96.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,15R,28S)-3-hydroxy-27-methylspiro[10,13,17,25,27-pentazaheptacyclo[13.10.2.13,10.04,9.016,25.018,23.013,28]octacosa-4,6,8,16,18,20,22-heptaene-12,1'-cyclopropane]-11,24,26-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C26H23N5O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKRURBWFDHPOHK-BMQMDXDDSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.46 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.122 |
| Compound Name | Fumiquinazoline K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.175 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.175 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 469.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.216891914285716 |
| Inchi | InChI=1S/C26H23N5O4/c1-28-19-13-29-23-26(35,15-7-3-5-9-17(15)31(23)24(34)25(29)10-11-25)12-18(22(28)33)30-20(19)27-16-8-4-2-6-14(16)21(30)32/h2-9,18-19,23,35H,10-13H2,1H3/t18-,19-,23+,26-/m1/s1 |
| Smiles | CN1[C@@H]2CN3[C@@H]4[C@@](C[C@H](C1=O)N5C2=NC6=CC=CC=C6C5=O)(C7=CC=CC=C7N4C(=O)C38CC8)O |
| Nring | 9.0 |
| 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