11-Methoxyhumantenine
PubChem CID: 44583832
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| Compound Synonyms | 11-Methoxyhumantenine, (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-5-methylspiro(11-oxa-5-azatricyclo(6.3.1.04,9)dodecane-2,3'-indole)-2'-one, (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one, CHEMBL495640 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| 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/C=CC))/[C@@H]C[C@H]9OC[C@H]%106 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28N2O4 |
| Scaffold Graph Node Bond Level | C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Inchi Key | ILXSNNTYRNLDCX-NJFXSBFBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 11-methoxyhumantenine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, COC, cN(OC)C(C)=O, cOC |
| Compound Name | 11-Methoxyhumantenine |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Gi Absorption | True |
| 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/C22H28N2O4/c1-5-13-11-23(2)19-10-22(20-9-15(13)16(19)12-28-20)17-7-6-14(26-3)8-18(17)24(27-4)21(22)25/h5-8,15-16,19-20H,9-12H2,1-4H3/b13-5+/t15-,16-,19-,20+,22-/m0/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)C |
| 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; ISBN:9788185042138