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Senecionine

PubChem CID: 5280906

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Compound Synonyms SENECIONINE, Aureine, 130-01-8, Senecionin, 12-Hydroxysenecionan-11,16-dione, CCRIS 4340, CHEBI:9107, HSDB 3535, UNII-BO6N1U5YG6, BO6N1U5YG6, NSC 89935, BRN 0934445, Senecionan-11,16-dione, 12-hydroxy-, AI3-51771, NSC-89935, [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, (3Z,5R,6R,14aR,14bR)-, DTXSID40871615, NSC89935, (1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, (3Z,5R,6R,14aR,14bR)-, C18H25NO5, (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, MFCD00221720, Aureine\, Senecionin, Senecionine (Standard), SENECIONINE [MI], (-)-SENECIONINE, SCHEMBL896098, Senecionan-11, 12-hydroxy-, CHEMBL362153, Senecionine, analytical standard, HY-N2560R, HKODIGSRFALUTA-JTLQZVBZSA-N, DTXCID501474669, Senecionine, >=95.0% (GC), HY-N2560, BDBM50480301, AKOS037514834, CCG-208634, NCGC00163621-01, (Z)-ethylidene-hydroxy-dimethyl-[?]dione, 1ST40300, AC-34604, AS-79841, DA-67538, FS161593, CS-0022892, Senecionine 100 microg/mL in Methanol:Water, C06176, Q2083871, WLN: T55-12-1A Q EN IOVY OVO BUTJ KU2 M NQ N, WLN: T55-12- 1A Q EN IOVY OVO BUTJ KU2 M1 NQ N1, (5R,6R,9a1R,14aR,Z)-3-ethylidene-6-hydroxy-5,6-dimethyl-3,4,5,6,9,9a1,11,13,14,14a-decahydro-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione,3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-,(3Z,5R,6R,14aR,14bR)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 76.1
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32
Np Classifier Class Pyrrolizidine alkaloids
Deep Smiles C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))CC5
Heavy Atom Count 24.0
Classyfire Class Macrolides and analogues
Scaffold Graph Node Level CC1CCCC(O)OCC2CCN3CCC(OC1O)C23
Isotope Atom Count 0.0
Molecular Complexity 611.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P08684, Q72547, P46063, Q13951, O89049, P39748, Q9UNA4, Q9UBT6, O42275, P81908, P27695
Iupac Name (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT47
Xlogp 1.1
Gsk 4 400 Rule True
Molecular Formula C18H25NO5
Scaffold Graph Node Bond Level C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23
Prediction Swissadme 0.0
Inchi Key HKODIGSRFALUTA-JTLQZVBZSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -2.357
Rotatable Bond Count 0.0
Logd 1.835
Synonyms senecionin, senecionine
Esol Class Soluble
Functional Groups C/C=C(/C)C(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O
Compound Name Senecionine
Prediction Hob Swissadme 0.0
Exact Mass 335.173
Formal Charge 0.0
Monoisotopic Mass 335.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 335.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -2.5998800000000006
Inchi InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
Smiles C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Ornithine alkaloids