(1S,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
PubChem CID: 101532797
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | OC/C=CC[N+][O-])CC[C@@][C@@H]5C[C@@H]9C=CCC=O)N[C@H]%106)cc%11cccc6)OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26N2O5 |
| Scaffold Graph Node Bond Level | C=C1C[NH+]2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICEFLCNOUJCINW-BTIZJQTCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5217391304347826 |
| Logs | -1.658 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.694 |
| Synonyms | isobrucine n-oxide, isobrucine-n-oxide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CO, C[N+](C)(C)[O-], cN(C)C(C)=O, cOC |
| Compound Name | (1S,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.184 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| 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 |
| Esol | -2.2278140000000013 |
| Inchi | InChI=1S/C23H26N2O5/c1-29-18-10-16-17(11-19(18)30-2)24-21(27)4-3-14-15-9-20-23(16,22(14)24)6-7-25(20,28)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5+/t15-,20-,22-,23+,25?/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H](/C(=C/CO)/C5)C6=CCC(=O)N2[C@H]46)[O-])OC |
| Nring | 6.0 |
| 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 Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all