Fetidine

PubChem CID: 442233

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Compound Synonyms	Fetidine, 7072-86-8, DTXSID10331776, C09441, (6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol, (6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol, AC1L9CGQ, (6aS)-9-(6-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2,3-dimethoxy-phenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1-ol, (6aS)-9-(6-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2,3-dimethoxyphenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-ol, SureCN2989372, CHEBI:5049, SCHEMBL2989372, DTXCID10282870, Q27106629
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	91.3
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1
Np Classifier Class	Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles	COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14Occcccc6OC)))OC)))))C[C@@H]NC)CCcc6ccOC))cc6)OC)))))))))))))))))))NC)CC6
Heavy Atom Count	50.0
Classyfire Class	Aporphines
Scaffold Graph Node Level	C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1
Isotope Atom Count	0.0
Molecular Complexity	1100.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Iupac Name	(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Alkaloids and derivatives
Xlogp	6.3
Gsk 4 400 Rule	False
Molecular Formula	C40H46N2O8
Scaffold Graph Node Bond Level	c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1
Prediction Swissadme	0.0
Inchi Key	IBHSRCBKJMEBQB-VMPREFPWSA-N
Silicos It Class	Insoluble
Fcsp3	0.4
Logs	-4.752
Rotatable Bond Count	10.0
Logd	3.825
Synonyms	fetidine
Esol Class	Poorly soluble
Functional Groups	CN(C)C, cO, cOC, cOc
Compound Name	Fetidine
Prediction Hob Swissadme	0.0
Exact Mass	682.325
Formal Charge	0.0
Monoisotopic Mass	682.325
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	682.8
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-7.781646000000002
Inchi	InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1
Smiles	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
Nring	7.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Tyrosine alkaloids

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198. Outgoing r'ship FOUND_IN to/from Thalictrum Strictum (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Thaminophyllum Multiflorum (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Viburnum Foetidum (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Ziziphus Sativa (Plant) Rel Props:Reference:

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Fetidine

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Phytochemical Properties

Associated Connections 202

Plant Connections 202