JAZL/ChemGist-CHON huggingface dataset:
Compound: (S)-Cheilanthifoline
SMILES: O1c2c3c(ccc2OC1)C[C@H]4c5c(cc(OC)c(c5)O)CCN4C3
InChIKey: FVXCQULKSPVRPK-HNNXBMFYSA-N
Synonyms: (S)-Cheilanthifoline, 483-44-3, (13S)-17-methoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol, CHEBI:16233, (6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol, (6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquino[2,1-b]isoquinolin-8-ol, (6aS)-6, 6a, 11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4, 5-g]quinolizim-9-ol, (13S)-17-methoxy-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol, (6aS)-6, 6a, 11,14-tetrahydro-8-methoxy-12H-benzo(a)-1,3-benzodioxolo(4, 5-g)quinolizim-9-ol, (6AS)-6,6a,11,14-tetrahydro-8-methoxy-12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizim-9-ol, (6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-(1,3)dioxolo(4,5-h)isoquino(2,1-b)isoquinolin-8-ol, RefChem:70471, C05174, SCHEMBL18890976, SCHEMBL29684293, DTXSID70964044, NS00093943, E87180, Q15410880, (6aS)-9-Methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-8-ol, 9-Methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-8-ol
Theoretical properties:
molecular_formula: C19H19NO4
molecular_weight: 325.4 g/mol
exact_mass: 325.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S)-cheilanthifoline is a berberine alkaloid and an organic heteropentacyclic compound.
wikipedia: (S)-Cheilanthifoline is a benzylisoquinoline alkaloid (BIA) which has been isolated from Corydalis cheilanthifolia and Argemone mexicana. It is derived from (S)-reticuline, a pivotal intermediate in the biosynthesis of numerous BIAs. (S)-cheilanthifoline is the immediate precursor of the BIA (S)-stylopine ((S)-stylopine synthase/CYP719A20), which is the precursor for the alkaloids protopine and sanguinarine.
Compound: 12H-Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizin-9-ol, 6,6a,11,14-tetrahydro-8-methoxy-
SMILES: O1c2c3c(ccc2OC1)CC4c5c(cc(O)c(c5)OC)CCN4C3
InChIKey: MKRKFSHHTKVRAR-UHFFFAOYSA-N
Synonyms: 12H-Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizin-9-ol, 6,6a,11,14-tetrahydro-8-methoxy-, 16-methoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-17-ol, dl-Cheilanthifoline, CHEBI:140670, MKRKFSHHTKVRAR-UHFFFAOYSA-N, (.+/-.)-Tetrahydrogroenlandicine, 12H-Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizin-9-ol, 6,6a,11,14-tetrahydro-8-methoxy-, (.+/-.)-, 8-Methoxy-6,11,12,14-tetrahydro-6ah-[1,3]dioxolo[4,5-H]isoquino[2,1-b]isoquinolin-9-ol #
Theoretical properties:
molecular_formula: C19H19NO4
molecular_weight: 325.4 g/mol
exact_mass: 325.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cheilanthifoline is an alkaloid.
Compound: UNII-37P8E5LJ3X
SMILES: O[C@]1(CN([C@@H]([C@H]([C@@H]2[C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(C[C@@H](O)CC5)=CC4)C)CC3)C[C@@H]2O)C)C)CC1)C)C
InChIKey: JTBAWWCDNDKCDH-NCGAYPANSA-N
Synonyms: UNII-37P8E5LJ3X, Q15425269
Theoretical properties:
molecular_formula: C28H47NO3
molecular_weight: 445.7 g/mol
exact_mass: 445.35559436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 32
topological_polar_surface_area: 63.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pingbeinine is a steroidal alkaloid isolated from Fritillaria.
Compound: Hernandezine
SMILES: O1c2c(OC)c(OC)c(OC)c3c2[C@@H](N(C)CC3)Cc4cc(Oc5ccc(C[C@H]6c7cc1c(OC)cc7CCN6C)cc5)c(OC)cc4
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Synonyms: Hernandezine, 6681-13-6, HPH24MXX7G, DTXSID40216926, (1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene, Berbaman, 5,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1beta)-, (4AS,16AS)-3,4,4A,5,16A,17,18,19-OCTAHYDRO-12,20,21,22,26-PENTAMETHOXY-4,17-DIMETHYL-16H-1,24:6,9-DIETHENO-11,15-METHENO-2H-PYRIDO(2',3':17,18)(1,11)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE, (1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.114,18.027,31.022,33)hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene, RefChem:922870, DTXCID70139417, (+)-Hernandezine, CHEBI:5677, pentamethoxy(dimethyl)[?], dodecaene, NSC626650, UNII-HPH24MXX7G, CHEMBL504936, orb1297342, SCHEMBL16254179, HY-N6042, BDBM50201796, AKOS015969728, CCG-208358, DA-64118, MS-30976, CS-0032227, C09461, E80602, AA-504/21104022, AA-504/21112022, AE-508/21134052, SR-05000002295, SR-05000002295-2, Q15410998, 5,6,6',7,12-Pentamethoxy-2,2'-dimethyl-1beta-berbaman, Berbaman, 5,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1.beta.)-, (1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-, 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-, (4aS,16aS)-
Theoretical properties:
molecular_formula: C39H44N2O7
molecular_weight: 652.8 g/mol
exact_mass: 652.31485175 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 5
heavy_atom_count: 48
topological_polar_surface_area: 71.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hernandezine is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.
chembl: HERNANDEZINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hernandezine is a tetrahydroquinoline alkaloid that has been isolated from Thalictrum.
Compound: CHEBI:199078
SMILES: O=C1O[C@@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(N[C@@H](C(O[C@@H](C(N[C@@H](C(O[C@H](C(N[C@H]1C(C)C)=O)C(C)C)=O)C)=O)CC(C)C)=O)C(C)C)=O)C(C)C)C)CC(C)C)C(C)C)C(C)C)C)CC(C)C
InChIKey: JWWAHGUHYLWQCQ-SEYKDLDKSA-N
Synonyms: CHEBI:199078
Theoretical properties:
molecular_formula: C57H96N6O18
molecular_weight: 1153.4 g/mol
exact_mass: 1152.67811023 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 12
heavy_atom_count: 81
topological_polar_surface_area: 332 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cereulide is a cyclodepsipeptide.
Compound: Ergostine
SMILES: O=C1N2[C@H]([C@@]3(O[C@](C(N3[C@H]1Cc4ccccc4)=O)(NC(=O)[C@@H]5C=C6c7c8c([nH]cc8C[C@H]6N(C5)C)ccc7)CC)O)CCC2
InChIKey: BOLCFGMGGWCOOE-CTTKVJGISA-N
Synonyms: Ergostine, 2854-38-8, 8RM45QOC5P, (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(phenylmethyl)-, (5'alpha)-, DTXSID10951231, (6aR,9R)-N-((1S,2S,4R,7S)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide, RefChem:137560, DTXCID501379360, UNII-8RM45QOC5P, SCHEMBL25015102, Ergotamine Tartrate EP Impurity C, Ergotamine EP Impurity C (Free Base), FE30028, ERGOTAMINE TARTRATE IMPURITY C [EP IMPURITY], Q15410939, (6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-2-ethyl-10b-hydroxy-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide, (6AR,9R)-N-((2R,5S,10AS,10BS)-5-BENZYL-2-ETHYL-10B-HYDROXY-3,6-DIOXOOCTAHYDRO-8H-(1,3)OXAZOLO(3,2-A)PYRROLO(2,1-C)PYRAZIN-2-YL)-7-METHYL-4,6,6A,7,8,9-HEXAHYDROINDOLO(4,3-FG)QUINOLINE-9-CARBOXAMIDE, Ergostine; Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(phenylmethyl)-, (5'a)-; Ergostine (7CI,8CI); (5'a)-2'-Ethyl-12'-hydroxy-5'-(phenylmethyl)ergotaman-3',6',18-trione; (6aR,9R)-N-[(2R,5S,10aS,10bS)-5-Benzyl-2-ethyl-10b-hydroxy-3,6-dioxooctahydro-8H-[1,3]o, ERGOTAMAN-3',6',18-TRIONE, 2'-ETHYL-12'-HYDROXY-5'-(PHENYLMETHYL)-, (5'.ALPHA.)-
Theoretical properties:
molecular_formula: C34H37N5O5
molecular_weight: 595.7 g/mol
exact_mass: 595.27946930 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 44
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ergostine is an ergoloid-like chemical compound produced by the fungus Claviceps purpurea.
Compound: Peyonine
SMILES: O=C(O)c1n(ccc1)CCc2cc(OC)c(OC)c(c2)OC
InChIKey: DDYNENGLSGKEPO-UHFFFAOYSA-N
Synonyms: Peyonine, Peyonine [MI], 19717-25-0, KWD7M7UMPY, UNII-KWD7M7UMPY, 1-[2-(3,4,5-Trimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxylic acid, 1H-Pyrrole-2-carboxylic acid, 1-(2-(3,4,5-trimethoxyphenyl)ethyl)-, 1-(beta-(3',4',5'-Trimethoxy)phenethyl)pyrrole-2-carboxylic acid, 1H-Pyrrole-2-carboxylic acid, 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-, 1-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrole-2-carboxylic acid, CHEMBL455359, SCHEMBL1636913, DTXSID60345161, DDYNENGLSGKEPO-UHFFFAOYSA-N, Pyrrole-2-carboxylic acid, 1-(3,4,5-trimethoxyphenethyl)-, Q15425281, 1-[2-(3,4,5-Trimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxylic acid #, 1-(.BETA.-(3',4',5'-TRIMETHOXY)PHENETHYL)PYRROLE-2-CARBOXYLIC ACID
Theoretical properties:
molecular_formula: C16H19NO5
molecular_weight: 305.32 g/mol
exact_mass: 305.12632271 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PEYONINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Peyonine is a beta-phenethylpyrrole made by Lophophora.
Compound: Dicentrine
SMILES: O1c2c3-c4c(cc(OC)c(c4)OC)C[C@H]5c3c(CCN5C)cc2OC1
InChIKey: YJWBWQWUHVXPNC-AWEZNQCLSA-N
Synonyms: Dicentrine, 517-66-8, d-Dicentrine, Eximine, (+)-dicentrine, O,N-Dimethyllitseferine, J2ZGT5M0N7, NSC-406035, DTXSID10199651, (12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene, (12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene, RefChem:132995, DTXCID70122142, 5H-1,3-Benzodioxolo(6,5,4-de)benzo(g)quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (7aS)-, Dicentrin, Dicentrine-(+), CHEMBL464748, NSC406035, 9,10-Dimethoxy-1,2-(methylenedioxy)-6a.alpha.-aporphine, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)-, CCRIS 3806, 9,10-Dimethoxy-1,2-(methylenedioxy)aporphine, UNII-J2ZGT5M0N7, NSC 406035, BRN 0095476, 1,2-Methylenedioxy-9,10-dimethoxyaporphine, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)-, DICENTRINE [MI], (R)-(-)-Dicentrine; L-Dicentrine; NSC 251699, DICENTRINE, (+)-, 4-27-00-06486 (Beilstein Handbook Reference), 9,2-(methylenedioxy)aporphine, orb1684647, SCHEMBL6369440, DICENTRINE D-FORM [MI], SCHEMBL30475130, CHEBI:81079, 6aalpha-Aporphine, 9,10-dimethoxy-1,2-(methylenedioxy)-, YJWBWQWUHVXPNC-AWEZNQCLSA-N, 6a-alpha-Aporphine, 9,10-dimethoxy-1,2-(methylenedioxy)-, HY-N6969, BDBM50306885, MFCD00210492, AKOS037514612, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)- (9CI), DA-72736, MS-25168, CS-0026026, NS00094624, C17426, Q15410930, 6a.alpha.-Aporphine,10-dimethoxy-1,2-(methylenedioxy)-, 5H-Benzo[g]-1,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)-, (7aS)-10,11-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline, 10,11-Dimethoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-, (S)-, 5H-BENZO(G)-1,3-BENZODIOXOLO(6,5,4-DE)QUINOLINE, 6,7,7A,8-TETRAHYDRO-10,11-DIMETHOXY-7-METHYL-, (7AS)-
Theoretical properties:
molecular_formula: C20H21NO4
molecular_weight: 339.4 g/mol
exact_mass: 339.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 40.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dicentrine is an aporphine alkaloid.
chembl: DICENTRINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dicentrine is an aporphinic alkaloid found in several plant species, mainly from family Lauraceae, including Lindera megaphylla.  At high doses, dicentrine shows antinociceptive activity in a mouse model of pain. It probably acts via a TRPA1-dependent mechanism.
Compound: Cycleanine
SMILES: O1c2c(OC)c(OC)cc3c2[C@H](N(C)CC3)Cc4ccc(Oc5c6[C@@H](Cc7ccc1cc7)N(CCc6cc(c5OC)OC)C)cc4
InChIKey: ANOXEUSGZWSCQL-LOYHVIPDSA-N
Synonyms: Cycleanine, 518-94-5, (-)-Cycleanine, O-Methylnorcycleanine, Dimethylisochondodendrine, BN8R5T4KQ9, DTXSID40199740, (11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene, (12aR,24aR)-2,3,12a,13,14,15,24,24a-Octahydro-5,6,17,18-tetramethoxy-1,13-dimethyl-8,11:20,23-dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j']diisoquinoline, 8,11:20,23-Dietheno-1H,12H-(1,10)dioxacyclooctadecino(2,3,4-ij:11,12,13-i'j')diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-1,13-dimethyl-5,6,17,18-tetramethoxy-, (12aR-(12aR*,24aR*))-, (12AR,24AR)-2,3,12A,13,14,15,24,24A-OCTAHYDRO-5,6,17,18-TETRAMETHOXY-1,13-DIMETHYL-8,11:20,23-DIETHENO-1H,12H-(1,10)DIOXACYCLOOCTADECINO(2,3,4-IJ:11,12,13-I'J')DIISOQUINOLINE, (11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo(26.2.2.213,16.13,7.118,22.011,36.026,33)hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene, RefChem:919335, DTXCID00122231, (11R,51R)-16,17,56,57-Tetramethoxy-12,52-dimethyl-11,12,13,14,51,52,53,54-octahydro-2,6-dioxa-1(8,1),5(1,8)-diisoquinolina-3,7(1,4)-dibenzenacyclooctaphane, O,O-Dimethylisochondodendrin, O,O-Dimethylisochondrodendrine, Isocycleanine, Cycleanin, Cycleanine (R,R), UNII-BN8R5T4KQ9, CYCLEANINE [WHO-DD], Cycleanine + other alkaloids, SCHEMBL21974, CHEMBL443389, orb1299123, BDBM85446, CHEBI:81051, WLZ4710, HY-N2005, AKOS037514606, EBC-512181, DA-72460, FC159175, MS-30801, CS-0018325, C17387, AM-331/20713006, Q15410908, Cycleanine (Methylisochondodendrine; 7,7'-O,O-Dimethylisochondodendrine), (1~1~R,5~1~R)-1~6~,1~7~,5~6~,5~7~-Tetramethoxy-1~2~,5~2~-dimethyl-1~1~,1~2~,1~3~,1~4~,5~1~,5~2~,5~3~,5~4~-octahydro-4,8-dioxa-1(1,8),5(8,1)-diisoquinolina-3,7(1,4)-dibenzenacyclooctaphane, (11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2^{13,16}.1^{3,7}.1^{18,22}.0^{11,36}.0^{26,33}]hexatriaconta-1(30),3(36),4,6,13,15,18(33),19,21,28,31,34-dodecaene, 8,11:20,23-DIETHENO-1H,12H-(1,10)DIOXACYCLOOCTADECINO(2,3,4-IJ:11,12,13-I'J')DIISOQUINOLINE, 2,3,12A,13,14,15,24,24A-OCTAHYDRO-5,6,17,18-TETRAMETHOXY-1,13-DIMETHYL-, (12AR,24AR)-
Theoretical properties:
molecular_formula: C38H42N2O6
molecular_weight: 622.7 g/mol
exact_mass: 622.30428706 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 46
topological_polar_surface_area: 61.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cycleanine is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cycleanine is a selective vascular calcium antagonist isolated from Stephania.
Compound: SCHEMBL10018528
SMILES: O=C(OC)C1(O)[C@H](OC(=O)C)[C@@]2(C=CCN3[C@@H]2[C@@]4([C@H]1N(c5cc(OC)ccc45)C)CC3)CC
InChIKey: CXBGOBGJHGGWIE-MXXIQHGTSA-N
Synonyms: SCHEMBL10018528, AKOS015895493, Methyl (1S,9S,10R,11S,12S,19S)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate, C01626
Theoretical properties:
molecular_formula: C25H32N2O6
molecular_weight: 456.5 g/mol
exact_mass: 456.22603674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 88.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Olivacine
SMILES: n1c(c2c(c(c3[nH]c4c(c3c2)cccc4)C)cc1)C
InChIKey: ZIXGXMMUKPLXBB-UHFFFAOYSA-N
Synonyms: Olivacine, 1,5-dimethyl-6H-pyrido[4,3-b]carbazole, Olivacin, 484-49-1, SJ 2773, 1,5-Dimethyl-6H-pyrido(4,3-b)carbazole, NSC70134, 5WSL5LL2C3, NSC-70134, 1,5-dimethyl-2H-pyrido[4,3-b]carbazole, guatambuinine, 6H-pyrido[4,3-b]carbazole, 1,5-dimethyl-, 6H-Pyrido(4,3-b)carbazole, 1,5-dimethyl-, UNII-5WSL5LL2C3, NSC 70134, OLIVACINE [MI], SCHEMBL613418, CHEBI:7767, CHEMBL306472, 6H-Pyrido[4, 1,5-dimethyl-, DTXSID10197511, FO65908, DB-051554, C09230, Q15425302, InChI=1/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H
Theoretical properties:
molecular_formula: C17H14N2
molecular_weight: 246.31 g/mol
exact_mass: 246.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 24.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Olivacine is a member of carbazoles.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Olivacine is an antimalarial alkaloid.
Compound: Cepharanoline
SMILES: O1c2c3c(cc4c2OCO4)CCN([C@H]3Cc5ccc(Oc6cc(C[C@@H]7c8cc1c(OC)cc8CCN7C)ccc6O)cc5)C
InChIKey: VQAWRQZAAIQXHM-IZLXSDGUSA-N
Synonyms: Cepharanoline, 27686-34-6, (14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol, (14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo(25.6.2.216,19.13,10.121,25.04,8.031,35.014,39)nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol, RefChem:124430, (14aS,26aR)-2,3,13,14,14a,15,26,26a-Octahydro-30-methoxy-1,14-dimethyl-1H-4,6:16,19-dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2 inverted exclamation marka,3 inverted exclamation marka:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol, CHEMBL496044, orb1942024, SCHEMBL30396501, DTXSID201045590, HY-N8239, DA-51780, Q15410889
Theoretical properties:
molecular_formula: C36H36N2O6
molecular_weight: 592.7 g/mol
exact_mass: 592.25733687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 1
heavy_atom_count: 44
topological_polar_surface_area: 72.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CEPHARANOLINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cepharanoline is an isolate of Stephania that has antiplasmodial activity with an IC50 of 0.2 μM.
Compound: 7-Methoxy-9H-pyrido[3,4-b]indole
SMILES: O(c1cc2[nH]c3cnccc3c2cc1)C
InChIKey: LMDPJJFWLNRVEH-UHFFFAOYSA-N
Synonyms: 7-Methoxy-9H-pyrido[3,4-b]indole, NORHARMINE, 6253-19-6, PVU54KD9C5, 7-Methoxy-9H-pyrido(3,4-b)indole, DTXSID30431161, RefChem:1074475, DTXCID10381993, 9H-Pyrido(3,4-b)indole, 7-methoxy-, UNII-PVU54KD9C5, CHEMBL6470, orb2945893, SCHEMBL4823690, HY-W067583, PD183149, DB-350837, CS-0062554, D73237, Q15425761
Theoretical properties:
molecular_formula: C12H10N2O
molecular_weight: 198.22 g/mol
exact_mass: 198.079312947 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 37.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
SMILES: O=C(O[C@@H]1[C@]2(O[C@@](OC)(C(CO[C@@H]3OC[C@@H](O)[C@H]([C@@H]3OC(=O)C)O)=C[C@H]4[C@@H](C1)C(=CC[C@@H]4C(C)C)C)C=C2)C)/C=C/c5ncn(c5)C
InChIKey: XOPYFXBZMVTEJF-AZHIJTFSSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Neotripterifordin
SMILES: O=C1OC[C@@]2(CCC[C@@]13[C@@H]2CC[C@]45[C@H]3CC[C@H](C4)[C@@](C5)(O)C)C
InChIKey: WAZWEQYFSTXTHA-BHJGDWCPSA-N
Synonyms: Neotripterifordin, DTXSID601028075, (1R,2R,5R,6R,8S,11R,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-15-one, 171236-04-7, (1R,2R,5R,6R,8S,11R,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo(10.3.3.15,8.01,11.02,8)nonadecan-15-one, RefChem:165420, DTXCID101513643, 149249-32-1, orb1682024, CHEMBL1173443, HY-N8368, AKOS040762111, DA-66032, CS-0143671, H63138
Theoretical properties:
molecular_formula: C20H30O3
molecular_weight: 318.4 g/mol
exact_mass: 318.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NEOTRIPTERIFORDIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Neotripterifordin is an anti-viral diterpene lactone isolated from Tripterygium wilfordii.
SMILES: O=C1C(O)=C([C@@H](CO)C)[C@@H]2[C@@]1(CC=C(CCC=C(C)CC[C@@H](C(=CC2)C)O)C)C
InChIKey: UTGBBPSEQPITLF-HSGJQSDISA-N
Theoretical properties:
molecular_formula: C25H38O4
molecular_weight: 402.6 g/mol
exact_mass: 402.27700969 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 29
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1C(C2=CC[C@H]3[C@]4([C@]([C@@H]([C@@](O)(C(=O)/C=C/C(O)(C)C)C)[C@@H](C4)O)(C)CC([C@]3([C@@H]2C[C@@H]1O)C)=O)C)(C)C
InChIKey: SRPHMISUTWFFKJ-QJNWWGCFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23.
chembl: CUCURBITACIN D is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.