(1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
PubChem CID: 44575218
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| Compound Synonyms | CHEMBL481838, BDBM50377936, NS00094107 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CC(CC5CC6CCCC6CC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | C[N+]C)[C@H]Ccc[C@@H]6Ccc8ccCOCc5c9)))))))))))cccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Pavine alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CC4NC(CC5CC6COCC6CC54)C3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22NO3+ |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1CC1[NH2+]C3Cc3cc4c(cc31)OCO4)COC2 |
| Inchi Key | UKXXQEQKOSUQKT-OALUTQOASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | californidine |
| Esol Class | Soluble |
| Functional Groups | COC, C[N+](C)(C)C, c1cOCO1 |
| Compound Name | (1S,12S)-23,23-dimethyl-5,7,17-trioxa-23-azoniahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene |
| Exact Mass | 336.16 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 336.16 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22NO3/c1-22(2)18-6-13-7-20-21(25-11-24-20)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3/q+1/t18-,19-/m0/s1 |
| Smiles | C[N+]1([C@H]2CC3=CC4=C(COC4)C=C3[C@@H]1CC5=CC6=C(C=C25)OCO6)C |
| 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 Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788185042084