(1R,2S,4S,7E,8S,9S)-7-ethylidene-8-hydroxy-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID: 101606434
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CONcccccc6[C@@]C9=O))C[C@@H]NC)C/C=CC))/[C@@]C[C@H]9OC[C@H]%106)))))O |
| 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 | 681.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,7E,8S,9S)-7-ethylidene-8-hydroxy-1'-methoxy-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 | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O4 |
| Scaffold Graph Node Bond Level | C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Inchi Key | YZYOAMHMHRUBHH-QTNGYKAXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 15-hydroxyhumantenine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, CO, COC, cN(OC)C(C)=O |
| Compound Name | (1R,2S,4S,7E,8S,9S)-7-ethylidene-8-hydroxy-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| 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/C21H26N2O4/c1-4-13-11-22(2)17-9-20(18-10-21(13,25)15(17)12-27-18)14-7-5-6-8-16(14)23(26-3)19(20)24/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+/t15-,17+,18-,20+,21-/m1/s1 |
| Smiles | C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@]1([C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145