CID 21603987
PubChem CID: 21603987
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| Compound Synonyms | 10183-64-9, (1S,17S,19S)-9-Hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one, SCHEMBL1183643 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | COccc-cccCCC=O)O[C@@H]C[C@@H]c%12cc%16OC)))))NCCCC[C@H]6C%10))))))))))))))ccc6O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H31NO5 |
| Scaffold Graph Node Bond Level | O=C1CCc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1 |
| Inchi Key | CUPVWBKZXUQNOL-SPEDKVCISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | decinine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, cO, cOC |
| Compound Name | CID 21603987 |
| Exact Mass | 437.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 437.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H31NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6,8,11,14-15,17-18,22,28H,3-5,7,9-10,12-13H2,1-2H3/t17-,18-,22-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@H]4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
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FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Reference:ISBN:9788172360818