Kesselringen
PubChem CID: 76967674
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| Compound Synonyms | Kesselringine, Kesselringen, KESSELRINGIN, E941TI35EP, UNII-E941TI35EP, 54692-48-7, (7S,8R,10AS,12AR)-7-METHOXY-1,2,3,7,8,9,10,11,12,12A-DECAHYDRO-7,10A-METHANOOXOCINO(4',3',2':4,5)NAPHTHO(1,8-BC)PYRIDINE-5,8-DIOL, 2,5A-METHANO-5AH-1-BENZOXOCINO(8,7,6-DEF)QUINOLINE-3,12-DIOL, 2,3,4,5,6,7,7A,8,9,10-DECAHYDRO-2-METHOXY-8-METHYL-, (2S,3R,5AS,7AR)-, (1S,4R,5S,14R)-5-methoxy-6-oxa-13-azapentacyclo(8.6.2.11,5.07,17.014,18)nonadeca-7,9,17-triene-4,8-diol, (1S,4R,5S,14R)-5-methoxy-6-oxa-13-azapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-triene-4,8-diol, Q27277031 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CC4CCCC5(CCC(C1)C2C35)C4 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CO[C@]OccO)cccc6[C@@]C%10)CC[C@H]6NCC%10))))))CC[C@H]%12O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CC2CC3(C1)CCC1NCCC4CCC(O2)C3C41 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,5S,14R)-5-methoxy-6-oxa-13-azapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7,9,17-triene-4,8-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H23NO4 |
| Scaffold Graph Node Bond Level | c1cc2c3c4c1CCNC4CCC31CCCC(C1)O2 |
| Inchi Key | LEFDMAOTHOSJAA-MBUVNVKMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | kesselringine |
| Esol Class | Soluble |
| Functional Groups | CNC, CO, cO, cO[C@@](C)(C)OC |
| Compound Name | Kesselringen |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H23NO4/c1-22-18-9-17(6-3-13(18)21)5-2-11-14-10(4-7-19-11)8-12(20)16(23-18)15(14)17/h8,11,13,19-21H,2-7,9H2,1H3/t11-,13-,17+,18+/m1/s1 |
| Smiles | CO[C@@]12C[C@]3(CC[C@@H]4C5=C3C(=C(C=C5CCN4)O)O1)CC[C@H]2O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Colchicum Luteum (Plant) Rel Props:Reference:ISBN:9788172362133