Senecionine N-Oxide

PubChem CID: 5380876

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Compound Synonyms	Senecionine N-oxide, 13268-67-2, Senecionine oxide, 12-Hydroxysenecionan-11,16-dione 4-oxide, CHEBI:52070, NSC 106677, (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, DTXSID901016615, NSC106677, Senecionan-11,16-dione, 12-hydroxy-, 4-oxide, (1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-3,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, 12-oxide, (3Z,5R,6R,14aR,14bR)-, Senecionine, N-oxide, senecionin-N-oxid, (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dione, CHEMBL471683, DTXCID501474807, HY-N6637, AKOS037515349, NSC-106677, 1ST14176, DA-77792, FS161594, CS-0062870, NS00066969, Senecionine-N-oxide 100 microg/mL in Water, E80698, Q27104786, (5R,6R,9a1R,14aR,Z)-3-ethylidene-6-hydroxy-5,6-dimethyl-2,7-dioxo-2,3,4,5,6,7,9,9a1,11,13,14,14a-dodecahydro-12H-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine 12-oxide
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	90.9
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=CC[N+][C@H]5[C@H]OC/%15=O)))CC5))))[O-]
Heavy Atom Count	25.0
Scaffold Graph Node Level	CC1CCCC(O)OCC2CCN3CCC(OC1O)C23
Isotope Atom Count	0.0
Molecular Complexity	656.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Alkaloids and derivatives
Xlogp	0.5
Gsk 4 400 Rule	True
Molecular Formula	C18H25NO6
Scaffold Graph Node Bond Level	C=C1CCCC(=O)OCC2=CC[NH+]3CCC(OC1=O)C23
Prediction Swissadme	0.0
Inchi Key	PLGBHVNNYDZWGZ-GPUZEBNTSA-N
Silicos It Class	Soluble
Fcsp3	0.6666666666666666
Logs	-0.94
Rotatable Bond Count	0.0
Logd	0.701
Synonyms	senecionine n-oxide
Esol Class	Soluble
Functional Groups	C/C=C(/C)C(=O)OC, CC=C(C)C, CO, COC(C)=O, C[N+](C)(C)[O-]
Compound Name	Senecionine N-Oxide
Prediction Hob Swissadme	0.0
Exact Mass	351.168
Formal Charge	0.0
Monoisotopic Mass	351.168
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	351.4
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
Esol	-2.3525738000000005
Inchi	InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
Smiles	C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[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

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88. Outgoing r'ship FOUND_IN to/from Senecio Sandersonii (Plant) Rel Props:Reference:
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106. Outgoing r'ship FOUND_IN to/from Uncaria Scandens (Plant) Rel Props:Reference:

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Senecionine N-Oxide

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Phytochemical Properties

Associated Connections 106

Plant Connections 106