CID 6441961
PubChem CID: 6441961
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| Compound Synonyms | Humantenirine, 82375-30-2, Humantenine, 4-demethyl-11-methoxy-, (1S,2S,4S,7Z,8S,9S)-7-Ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one, D85051 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 |
| Deep Smiles | CONcccOC))ccc6[C@@]C9=O))C[C@@H]NC/C=CC))/[C@H]C[C@@H]9OC[C@H]%106 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,4S,7Z,8S,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O4 |
| Scaffold Graph Node Bond Level | C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Inchi Key | ZORKKCARNQAZRJ-YHEJMRRESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | humantenirine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CNC, COC, cN(OC)C(C)=O, cOC |
| Compound Name | CID 6441961 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O4/c1-4-12-10-22-17-9-21(19-8-14(12)15(17)11-27-19)16-6-5-13(25-2)7-18(16)23(26-3)20(21)24/h4-7,14-15,17,19,22H,8-11H2,1-3H3/b12-4+/t14-,15+,17+,19+,21+/m1/s1 |
| Smiles | C/C=C/1\CN[C@H]2C[C@@]3([C@@H]4C[C@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788172362300