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Lysergol

PubChem CID: 14987

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Compound Synonyms lysergol, 602-85-7, Lysergole, NTR684Z1AZ, CHEBI:60528, [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol, 1413-67-8, 9,10-Didehydro-6-methyl-8-hydroxymethylergoline, UNII-NTR684Z1AZ, CHEMBL39947, (6-methyl-9,10-didehydroergolin-8beta-yl)methanol, (7-Methyl-4,6,6a,7,8,9-hexahydro-indolo(4,3-fg)quinolin-9-yl)-methanol, (7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-yl)-methanol, EINECS 210-024-5, NSC 196867, ((6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol, [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]methanol, BRN 0088476, 4-23-00-02717 (Beilstein Handbook Reference), LOL, Ergoline, 9,10-didehydro-8-hydroxymethyl-6-methyl-, Ergoline-8.beta.-methanol, 9,10-didehydro-6-methyl-, Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8.beta.)-, 9,10-didehydro-6-methylergoline-8b-methanol, ((6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinolin-9-yl)methanol, ((6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-yl)methanol, (6-methyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),2,9,12,14-pentaen-4-yl)methanol, (8beta)-9,10-Didehydro-6-methylergoline-8-methanol, Ergoline-8beta-methanol, 9,10-didehydro-6-methyl- (8CI), Lysergol (6CI,7CI), Indolo[4,3-fg]quinoline, ergoline-8-methanol deriv., NSC 196867, {6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl}methanol, Prestwick_308, Ergoline-8beta-methanol, 9,10-didehydro-6-methyl-, Prestwick0_000454, Prestwick1_000454, Prestwick2_000454, Prestwick3_000454, Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8beta)-, BSPBio_000528, GTPL123, (6-Methyl-9,10-didehydroergolin-8-yl)methanol-, (8.beta.)-, 9,10-Didehydro-6-methyl-8-hydroxymethylergoline, (8.beta.)-, cid_14987, Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8-beta)-, MLS001049075, DivK1c_000515, SCHEMBL178071, SPBio_002467, BPBio1_000582, MEGxp0_001732, ACon0_000797, ACon1_000057, HMS501J17, KBio1_000515, BIXJFIJYBLJTMK-MEBBXXQBSA-N, NINDS_000515, HMS1569K10, HMS2096K10, HMS2271M04, HY-N6809, Methanol, 1-((8beta)-9,10-didehydro-6-methylergolin-8-yl)-, TNP00316, BDBM50016479, MFCD00010029, AKOS030490884, FL31448, Phytochem 12: 2435 (1973), IDI1_000515, SMP1_000185, NCGC00017367-01, AS-18087, SMR000386913, CS-0092658, NS00043437, E75857, A923435, SR-01000758923, Q6710130, SR-01000758923-3, BRD-K27871032-001-02-6, BRD-K27871032-001-04-2, 9,10-Didehydro-6-methyl-8-hydroxymethylergoline, (8beta)-, Ergoline-8beta-methanol, 9,10-didehydro-6-methyl-(8CI), (6-Methyl-9,10-didehydroergolin-8-yl)methanol-, (8beta)-, Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8-beta)-(9CI), Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8beta)-(9CI), ((6aR)-7-Methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 39.3
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCC3CCCC2C31
Np Classifier Class Ergot alkaloids
Deep Smiles OC[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5
Heavy Atom Count 19.0
Classyfire Class Ergoline and derivatives
Scaffold Graph Node Level C1CNC2CC3CNC4CCCC(C2C1)C34
Classyfire Subclass Clavines and derivatives
Isotope Atom Count 0.0
Molecular Complexity 394.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P28565, P14842, O75604, B2RXH2, P10636, P00352, Q9XUB2, Q962Y6, Q9F4F7, Q99714, P10253, P10635, G5EF15, O75164, O95149, O89049, P39748, Q9UNA4, O75496, P35372, Q13526, P35363, Q9NUW8, Q96RJ0, O94782, Q03431, Q9NR56, P27695, P49862, n.a.
Iupac Name [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C16H18N2O
Scaffold Graph Node Bond Level C1=C2c3cccc4[nH]cc(c34)CC2NCC1
Inchi Key BIXJFIJYBLJTMK-MEBBXXQBSA-N
Silicos It Class Soluble
Rotatable Bond Count 1.0
Synonyms iysergol, lysergol
Esol Class Soluble
Functional Groups CN(C)C, CO, cC(C)=CC, c[nH]c
Compound Name Lysergol
Exact Mass 254.142
Formal Charge 0.0
Monoisotopic Mass 254.142
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 254.33
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
Smiles CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tryptophan alkaloids

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