Lotusine

PubChem CID: 5274587

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Compound Synonyms	Lotusine, 6871-67-6, (-)-Lotusine, (1R)-1,2,3,4-Tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium, D-(-)-Lotusine, (1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol, (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium, Lotusine, (-)-, 4V8U3YU3QP, C19H24NO3, CHEBI:81190, DTXSID501317849, HY-N4309, AKOS037515015, AC-34435, DA-65060, CS-0032713, C17567, E80653, Q27155136, Isoquinolinium, 1,2,3,4-tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-, (1R), Isoquinolinium, 1,2,3,4-tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-, (1R)-, Isoquinolinium, 1,2,3,4-tetrahydro-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-, (R)-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	49.7
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC(CC2CCCC3CCCCC32)CC1
Np Classifier Class	Isoquinoline alkaloids
Deep Smiles	COcccccc6O)))CC[N+][C@@H]6Ccccccc6))O)))))))C)C
Heavy Atom Count	23.0
Classyfire Class	Isoquinolines and derivatives
Scaffold Graph Node Level	C1CCC(CC2NCCC3CCCCC32)CC1
Classyfire Subclass	Benzylisoquinolines
Isotope Atom Count	0.0
Molecular Complexity	392.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Iupac Name	(1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	3.1
Gsk 4 400 Rule	True
Molecular Formula	C19H24NO3+
Scaffold Graph Node Bond Level	c1ccc(CC2[NH2+]CCc3ccccc32)cc1
Prediction Swissadme	1.0
Inchi Key	ZKTMLINFIQCERN-QGZVFWFLSA-O
Silicos It Class	Moderately soluble
Fcsp3	0.3684210526315789
Logs	0.452
Rotatable Bond Count	3.0
Logd	2.79
Synonyms	lotusine
Esol Class	Soluble
Functional Groups	C[N+](C)(C)C, cO, cOC
Compound Name	Lotusine
Prediction Hob Swissadme	1.0
Exact Mass	314.176
Formal Charge	1.0
Monoisotopic Mass	314.176
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	314.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.9051979565217394
Inchi	InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
Smiles	C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)O)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Tyrosine alkaloids

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87. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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149. Outgoing r'ship FOUND_IN to/from Tiliacora Racemosa (Plant) Rel Props:Reference:ISBN:9788172363130
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152. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Reference:
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171. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 171

Plant Connections 171