Bicuculline
PubChem CID: 10237
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| Compound Synonyms | bicuculline, (+)-Bicuculline, 485-49-4, d-Bicuculline, Bicculine, Bicucullin, Bicuculline (+), NSC 32192, EINECS 207-619-7, UNII-Y37615DVKC, BRN 0098786, CHEBI:3092, Y37615DVKC, BICUCULLINE [MI], NSC-32192, CHEMBL417990, (6R)-6-[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e][1,3]benzodioxol-8(6H)-one, (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one, DTXSID3042687, 4-27-00-06900 (Beilstein Handbook Reference), NSC32192, MFCD00005006, Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R-(R*,S*))-, (R)-6-((S)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-[1,3]dioxolo[4,5-e]isobenzofuran-8(6H)-one, (6R)-6-((5S)-6-METHYL-5,6,7,8-TETRAHYDRO(1,3)DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)FURO(3,4-E)(1,3BENZODIOXOL-8(6H)-ONE, (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one, (R)-6-((S)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuro[5,4-d][1,3]dioxol-8(6H)-one, Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-((5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (6R)-, Furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-[(5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (6R)-, SR-01000075252, (+)-Bicuculline,1(S),9(R), bicuculline-(+), Bicuculline,(+), Prestwick_96, (10R)-10-((5S)-6-methyl-2H,5H,6H,7H,8H-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)-3,5,11-trioxatricyclo(7.3.0.02,6)dodeca-1(9),2(6),7-trien-12-one, (10R)-10-[(5S)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5,11-trioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6),7-trien-12-one, (6R)-6-((5S)-6-methyl-5,6,7,8-tetrahydro(1,3)dioxolo(4,5-g)isoquinolin-5-yl)furo(3,4-e)(1,3)benzodioxol-8(6H)-one, (6R)-6-((5S)-6-methyl-7,8-dihydro-5H-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)-6H-furo(3,4-g)(1,3)benzodioxol-8-one, (6R)-6-((5S)-6-methyl-7,8-dihydro-5H-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)-6H-furo(4,3-g)(1,3)benzodioxol-8-one, (6R)-6-[(5S)-5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]lisoquinolin-5-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one, Bicuculline, D-Bic uculline, Furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [R-(R*,S*)]-, (+)-Bicuculline?, Bicuculline (Standard), Prestwick0_000589, Prestwick1_000589, Prestwick2_000589, Prestwick3_000589, Biomol-NT_000252, (+)-Bicuculline, 98%, SCHEMBL8222, Lopac0_000234, BSPBio_000438, MLS002153892, DivK1c_000609, SPBio_002657, BPBio1_000482, BPBio1_000794, GTPL2312, DTXCID1022687, HMS501O11, HY-N0219R, KBio1_000609, IYGYMKDQCDOMRE-ZWKOTPCHSA-N, NINDS_000609, HMS1569F20, HMS2096F20, HMS2235H18, HMS3266A07, HMS3414D19, HMS3652N20, HMS3678D19, HMS3886N09, BCP04180, HY-N0219, BDBM50000693, HB0896, PDSP2_000138, s7071, (+)-Bicuculline - Bio-X trade mark, AKOS024282673, CCG-204329, CS-5493, DB11562, FB18590, IDI1_000609, NCGC00017385-06, (+)-Bicuculline, >=97.0% (TLC), (6R)-6-((5S)-6-methyl(5,6,7,8-tetrahydro-2H-1,3-dioxolano[4,5-g]isoquinolin-5- yl))-6-hydro-2H-1,3-dioxoleno[4,5-e]isobenzofuran-8-one, AC-31293, AS-17471, BB164251, SMR001233241, B1890, NS00031807, SW196408-2, B 9130, C09364, Q3639734, SR-01000075252-1, SR-01000075252-4, SR-01000075252-5, WLN: T C566 DO FO KN EH&&TJ K1 J- ET B565 CVO JO LO EH KHJ, (bicuculline) 6-Methyl-5-(8-oxo-6,8-dihydro-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-6-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium, (R)-6-((S)-6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-8-one, [R-(R*,S*)]-6-(5,6,7,8-Tetrahydro-6 -methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)furo[3, 4-e]-1,3-benzodioxol-8(6H)-one, 207-619-7, 6-(6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-8-one, 6-(6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-8-one (Bicuculline), 6-(6-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3'',4'':3,4]benzo[1,2-d][1,3]dioxol-8-one(bicuculline), Furo[3,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [R-(R*,S*)]-, H0Z |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12 |
| Np Classifier Class | Isoquinoline alkaloids, Phthalide derivatives, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | CNCCcc[C@H]6[C@@H]OC=O)cc5cccc6OCO5)))))))))))))cccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Phthalide isoquinolines |
| Scaffold Graph Node Level | OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q16445, Q9ES14, P63138, Q9NY46, P23574, Q96KQ7, O95149, P83916, O89049, O75496, O42275, P81908, P0DTD1, n.a. |
| Iupac Name | (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H17NO6 |
| Scaffold Graph Node Bond Level | O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYGYMKDQCDOMRE-ZWKOTPCHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -4.606 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.356 |
| Synonyms | (+)-bicuculline, bicuculline, d-bicuculline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC |
| Compound Name | Bicuculline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 367.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 367.4 |
| 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 |
| Esol | -4.02480228888889 |
| Inchi | InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids, Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Chaerophylla (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corydalis Govaniana (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corydalis Stricta (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
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FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dicentra Canadensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 10. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042138 - 11. Outgoing r'ship
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FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172363130; ISBN:9788185042084; ISBN:9788185042114 - 13. Outgoing r'ship
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