Euonine

PubChem CID: 13918136

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Compound Synonyms	Euonine, CHEMBL498972, [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	253.0
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CCCC2CCCCC2C(C)CCC2CC34CC(CCC3CCC2C4)C1
Np Classifier Class	Agarofuran sesquiterpenoids, Pyridine alkaloids, Terpenoid alkaloids
Deep Smiles	CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@H][C@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)ccccnc6CCCC=O)O%19))C))))))))))))))))C)O
Heavy Atom Count	57.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC1CCCC2NCCCC2C(O)OCC2OC34CC(CCC3CCC2C4)O1
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	1670.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	[(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	0.5
Gsk 4 400 Rule	False
Molecular Formula	C38H47NO18
Scaffold Graph Node Bond Level	O=C1CCCc2ncccc2C(=O)OCC2OC34CC(CCC3CCC2C4)O1
Prediction Swissadme	0.0
Inchi Key	QIHHQEWWGMEJTH-UXDJDSGMSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.6578947368421053
Logs	-4.24
Rotatable Bond Count	13.0
Logd	0.82
Synonyms	euonine
Esol Class	Moderately soluble
Functional Groups	CC(=O)OC, CO, COC, COC(C)=O, cC(=O)OC, cnc
Compound Name	Euonine
Prediction Hob Swissadme	0.0
Exact Mass	805.279
Formal Charge	0.0
Monoisotopic Mass	805.279
Hydrogen Bond Acceptor Count	19.0
Molecular Weight	805.8
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-4.377049336842107
Inchi	InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17?,26-,27-,28+,29-,30+,31-,32+,35+,36+,37-,38+/m1/s1
Smiles	CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Nring	5.0
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Nicotinic acid alkaloids, Sesquiterpenoids, Pseudoalkaloids

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59. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 59

Plant Connections 59