Gelsevirine
PubChem CID: 14217344
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| Compound Synonyms | Gelsevirine, 38990-03-3, (1R,2S,5S,6S,7S,8R,11S)-2-Ethenyl-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one, Gelsemine, 1-methoxy-, CHEMBL515314, 1-Methoxygelsemine, Alkaloid A, from Gelsemiumsempervirens, Gelsevirine, HY-N3940, DA-53536, MS-25466, CS-0024489, NS00094518 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CONcccccc6[C@]C9=O))[C@@H]OC[C@@H][C@@H][C@H]7[C@@][C@@H]5C9))C=C))CN5C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,5S,6S,7S,8R,11S)-2-ethenyl-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSSCMFCWHWCCEH-MTYPYGCKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 2.0 |
| Synonyms | gelsevirine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, COC, cN(OC)C(C)=O |
| Compound Name | Gelsevirine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.330160030769231 |
| Inchi | InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12-,14+,16+,17+,18-,20-,21-/m0/s1 |
| Smiles | CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6N(C5=O)OC)C=C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all