(2S,3S,9S,10S)-9-hydroxy-4-methyl-4-oxido-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
PubChem CID: 15071950
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| Compound Synonyms | CHEMBL2377309 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCCC3C2C2CC3CCCC3CC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | O[C@H]C=CCC[N+][C@H]5[C@H][C@@H]9OC=O)cc6cccc6)OCO5)))))))))))))[O-])C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1OC2CCC3CCNC3C2C2CC3OCOC3CC12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,9S,10S)-9-hydroxy-4-methyl-4-oxido-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17NO6 |
| Scaffold Graph Node Bond Level | O=C1OC2CC=C3CC[NH2+]C3C2c2cc3c(cc21)OCO3 |
| Inchi Key | MSPKPJXNNSETAB-QEJHCFMCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hippeastrine n-oxide |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO, C[N+](C)(C)[O-], c1cOCO1, cC(=O)OC |
| Compound Name | (2S,3S,9S,10S)-9-hydroxy-4-methyl-4-oxido-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one |
| Exact Mass | 331.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.106 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H17NO6/c1-18(21)3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(23-7-22-12)6-10(9)17(20)24-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+,18?/m0/s1 |
| Smiles | C[N+]1(CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O)[O-] |
| 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 Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729