Isoline
PubChem CID: 185716
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| Compound Synonyms | Isoline, 30000-36-3, Ruwenine, Isoline (alkaloid), KGE82EDN24, [(1R,4R,6R,7S,17R)-4-ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate, (1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 6-(acetyloxy)-3-ethyl-3,4,5,6,9,11,13,14,14a,14b-decahydro-3-hydroxy-5,6-dimethyl-, (3R,5R,6S,14aR,14bR)-, (3R,5R,6S,14AR,14BR)-6-(ACETYLOXY)-3-ETHYL-3,4,5,6,9,11,13,14,14A,14B-DECAHYDRO-3-HYDROXY-5,6-DIMETHYL(1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE, (3R,5R,6S,9a1R,14aR)-3-ethyl-3-hydroxy-5,6-dimethyl-2,7-dioxo-2,3,4,5,6,7,9,9a1,11,13,14,14a-dodecahydro-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizin-6-yl acetate, Isolin, ((1R,4R,6R,7S,17R)-4-ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-en-7-yl) acetate, 4-Ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo(9.5.1.0,)heptadec-11-en-7-yl acetic acid, 4-Ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0,]heptadec-11-en-7-yl acetic acid, UNII-KGE82EDN24, DTXSID80952412, AKOS040752118, 15-Hydroxy-11,16-dioxo-15,20-dihydrosenecionan-12-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC[C@@]O)C[C@@H]C)[C@]C)OC=O)C)))C=O)OCC=CCN[C@H]5[C@H]OC%15=O)))CC5 |
| Heavy Atom Count | 28.0 |
| Scaffold Graph Node Level | OC1CCCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,4R,6R,7S,17R)-4-ethyl-4-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H29NO7 |
| Scaffold Graph Node Bond Level | O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYLGZMTXKJYONK-ACLXAEORSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -2.737 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.726 |
| Synonyms | isoline |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Isoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 395.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 395.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7364024000000007 |
| Inchi | InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1 |
| Smiles | CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042114