JAZL/ChemGist-CHON huggingface dataset:
Compound: Santin
SMILES: O=c1c(OC)c(oc2c1c(O)c(OC)c(O)c2)-c3ccc(OC)cc3
InChIKey: DWZAJFZEYZIHPO-UHFFFAOYSA-N
Synonyms: Santin, 27782-63-4, 5,7-Dihydroxy-3,6,4'-trimethoxyflavone, 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one, 5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5785Y952EH, CHEBI:9024, DTXSID10182109, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-, RefChem:181208, DTXCID70104600, CHEMBL161957, CENTAURIDIN, 3-METHYLBETULETOL, SCHEMBL82415, MLS000863609, MEGxp0_001724, orb1680538, orb3140579, UNII-5785Y952EH, DWZAJFZEYZIHPO-UHFFFAOYSA-N, HMS2268N18, 5,7-Dihydroxy-3,6-dimethoxy-2-(4-methoxy-phenyl)-chromen-4-one, BDBM50240898, HY-N11423, LMPK12112861, AKOS040763256, NCGC00244968-01, DA-67401, SMR000440776, 5,7-dihydroxy-3,6,4''-trimethoxyflavone, 5,7-dihydroxy-3,6,4'-trimethoxy flavone, CS-0646581, 5,7-DIHYDROXY-3,4,6-TRIMETHOXYFLAVONE, 5,7-DIHYDROXY-3,6,4-TRIMETHOXYFLAVONE, 6-HYDROXYKAEMPFEROL 3,6,4-TRIMETHYL ETHER, FLAVONE, 5,7-DIHYDROXY-3,4,6-TRIMETHOXY-, Q7420435
Theoretical properties:
molecular_formula: C18H16O7
molecular_weight: 344.3 g/mol
exact_mass: 344.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 94.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Santin is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone.
chebi: A trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively.
chembl: SANTIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Santin  may refer to:

Santin (flavonol), a methylated flavonol
People
Alessandro Santin (born 1958), an Italian race car driver
Damían Santín (born 1980), a Uruguayan football player
César Santin (born 1981), a Brazilian football player
Guido Santin (1911–2008), an Italian rower who competed in the 1936 Summer Olympics
Sergio Santín (born 1956), a retired football player from Uruguay
Places
Saint-Santin, a commune in the Aveyron department in southern France
Saint-Santin-Cantalès, a commune in the Cantal department in south-central France
Saint-Santin-de-Maurs, a commune in the Cantal department in south-central France
Compound: Spinacetin
SMILES: O=c1c(O)c(oc2c1c(O)c(OC)c(O)c2)-c3cc(OC)c(O)cc3
InChIKey: XWIDINOKCRFVHQ-UHFFFAOYSA-N
Synonyms: Spinacetin, 3153-83-1, Spinacetine, 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone, 5FBC7BNF1S, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one, Flavone, 3,4',5,7-tetrahydroxy-3',6-dimethoxy-, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, DTXSID10185433, RefChem:50740, DTXCID20107924, Quercetagetin 3',6-dimethyl ether, UNII-5FBC7BNF1S, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 4',5,7-trihydroxy-3',6-dimethoxyflavonol, orb1680092, SCHEMBL19461012, SCHEMBL29647956, CHEBI:175364, DAA15383, HY-N10182, LMPK12112995, AKOS040763638, FS-8294, CS-0370368, Q3493504, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-chromen-4-one, 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, 9CI
Theoretical properties:
molecular_formula: C17H14O8
molecular_weight: 346.3 g/mol
exact_mass: 346.06886740 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 235 - 236 °C
Descriptions:
pubchem: Spinacetin is a hydroxyflavan.
wikipedia: Spinacetin is an O-methylated flavonol. It can be found in spinach (Spinacia oleracea).
Compound: Quercetagetin
SMILES: O=c1c(O)c(oc2c1c(O)c(O)c(O)c2)-c3cc(O)c(O)cc3
InChIKey: ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Synonyms: Quercetagetin, 90-18-6, 6-Hydroxyquercetin, 3,3',4',5,6,7-Hexahydroxyflavone, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one, SV68G507VO, NSC-115916, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-, CHEBI:8695, DTXSID80237978, 3,5,6,7-Tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, Quercetogetin, RefChem:47609, DTXCID30160469, 201-973-6, Quercetagenin, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one, 3,5,6,7,3',4'-Hexahydroxyflavone, MFCD00017428, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-1-benzopyran-4-one, CHEMBL413552, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-benzopyrone, Flavone, 3,3',4',5,6,7-hexahydroxy-, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one, 3,5,6,7-Tetrahydroxy-2-(3,4-Dihydroxyphenyl)-4h-Chromen-4-One, UNII-SV68G507VO, MYU, EINECS 201-973-6, NSC 115916, 3v3v, Quercetagetin (Standard), QUERCETAGETIN [MI], SCHEMBL554527, orb1299208, SCHEMBL29608135, SCHEMBL29690479, BDBM23408, HY-N4149R, 3,4',5,6,7-Hexahydroxyflavone, HMS3229L21, 3,3'4,5,6,7-hexOH-Flavone, HY-N4149, LMPK12112983, MSK170391, NSC115916, AKOS040759308, CCG-101296, EBC-433056, Flavone,3',4',5,6,7-hexahydroxy-, FQ65384, AC-34306, MS-24691, DB-057186, CS-0032238, NS00039353, ST50331681, G60890, Q5931085, 2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one #, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-
Theoretical properties:
molecular_formula: C15H10O8
molecular_weight: 318.23 g/mol
exact_mass: 318.03756727 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 148 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quercetagetin is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a hexahydroxyflavone and a member of flavonols. It is functionally related to a quercetin.
chebi: A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively.
chembl: QUERCETAGETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Quercetagetin is a flavonol, a type of flavonoid. It can be found in the genus Eriocaulon.
Compound: Levomilnacipran
SMILES: O=C(N(CC)CC)[C@]1(c2ccccc2)[C@H](CN)C1
InChIKey: GJJFMKBJSRMPLA-DZGCQCFKSA-N
Synonyms: Levomilnacipran, 96847-54-0, (1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide, (1S,2R)-milnacipran, Milnacipran, (1s,2r)-, F2695, UGM0326TXX, Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (1S,2R)-, F 2695, F-2695, DTXSID701025167, levomilnacipranum, RefChem:56888, DTXCID901509399, CHEMBL99946, (+)-(1S,2R)-MILNACIPRAN, (1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide, UNII-UGM0326TXX, Levomilnacipran [USAN:INN], Milnacipram, starbld0000863, (1S-cis)-Levomilnacipran, Levomilnacipran (USAN/INN), LEVOMILNACIPRAN [INN], LEVOMILNACIPRAN [USAN], LEVOMILNACIPRAN [VANDF], GTPL7435, orb3134477, SCHEMBL1414867, LEVOMILNACIPRAN [WHO-DD], CHEBI:136040, GJJFMKBJSRMPLA-DZGCQCFKSA-N, GLXC-06018, BDBM50032379, EBC-26307, HY-14794A, DB08918, f2-695, DA-64940, CS-0063121, NS00068053, D10072, EN300-19809925, Q6535779, (1S,2R)-2-Aminomethyl-1-phenyl-cyclopropanecarboxylic acid diethylamide
Theoretical properties:
molecular_formula: C15H22N2O
molecular_weight: 246.35 g/mol
exact_mass: 246.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Levomilnacipran is a member of acetamides.
chembl: LEVOMILNACIPRAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Levomilnacipran, sold under the brand name Fetzima, is an antidepressant, used for the treatment of major depressive disorder in adults. It is the levorotatory enantiomer of milnacipran, and has similar effects and pharmacology, acting as a serotonin–norepinephrine reuptake inhibitor.
Levomilnacipran was approved for medical use in the United States in July 2013.
Compound: 3,5,4'-trihydroxy-6,7-dimethoxyflavone
SMILES: O=c1c(O)c(oc2c1c(O)c(OC)c(OC)c2)-c3ccc(O)cc3
InChIKey: KWMAWXWUGIEVDG-UHFFFAOYSA-N
Synonyms: 3,5,4'-trihydroxy-6,7-dimethoxyflavone, RefChem:36172, Eupalitin, 29536-41-2, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one, 6,7-Dimethoxy-3,5,4'-trihydroxyflavone, P5KF23690D, 3,5-Dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-, UNII-P5KF23690D, EUPALETIN, 3,4',5-Trihydroxy-6,7-dimethoxyflavone, 3,5-DIHYDROXY-2-(4-HYDROXYPHENYL)-6,7-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE, Eupalitin, analytical standard, orb1681201, orb3140963, SCHEMBL1144456, DTXSID20183723, HY-N12499, LMPK12112870, AKOS040762731, FS-6825, CS-0926081, FLAVONE, 3,4',5-TRIHYDROXY-6,7-DIMETHOXY-, Q10859709, 3 inverted exclamation mark ,4 inverted exclamation mark ,5 inverted exclamation mark -Trihydroxy-6,7-dimethoxyflavone
Theoretical properties:
molecular_formula: C17H14O7
molecular_weight: 330.29 g/mol
exact_mass: 330.07395278 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Patuletin
SMILES: O=c1c(O)c(oc2c1c(O)c(OC)c(O)c2)-c3cc(O)c(O)cc3
InChIKey: JMIFIYIEXODVTO-UHFFFAOYSA-N
Synonyms: Patuletin, 6-Methoxyquercetin, 519-96-0, Quercetagetin 6-methyl ether, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyrone, 9BNM33N01N, 3,5,7,3',4'-Pentahydroxy-6-methoxyflavone, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-chromen-4-one, CHEBI:75164, DTXSID20199864, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one, RefChem:45172, DTXCID80122355, 208-280-8, UNII-9BNM33N01N, 6-O-Methylquercetagetin, EINECS 208-280-8, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-1-benzopyran-4-one, 3',4',5,7-Tetrahydroxy-6-methoxyflavonol, CHEMBL465155, orb2564070, SCHEMBL1144553, SCHEMBL29929193, SCHEMBL29929679, BDBM84976, JMIFIYIEXODVTO-UHFFFAOYSA-N, HY-N12503, LMPK12112986, FP157207, CS-0926326, Q6626552, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromen-4-one, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-1-benzopyran-4-one, 9CI
Theoretical properties:
molecular_formula: C16H12O8
molecular_weight: 332.26 g/mol
exact_mass: 332.05321734 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 262 - 264 °C
Descriptions:
pubchem: Patuletin is a trimethoxyflavone that is quercetagetin methylated at position 6. It has a role as an antioxidant, a metabolite, an analgesic, a lipoxygenase inhibitor and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a monomethoxyflavone, a pentahydroxyflavone and a member of flavonols. It is functionally related to a quercetagetin.
chebi: A trimethoxyflavone that is quercetagetin methylated at position 6.
chembl: PATULETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Patuletin is an O-methylated flavonol. It can be found in the genus Eriocaulon.
Compound: Jaceidin
SMILES: O=c1c(OC)c(oc2c1c(O)c(OC)c(O)c2)-c3cc(OC)c(O)cc3
InChIKey: XUWTZJRCCPNNJR-UHFFFAOYSA-N
Synonyms: Jaceidin, 10173-01-0, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one, 5,7,4'-Trihydroxy-3,6,3'-trimethoxyflavone, DTXSID30144148, RefChem:150298, DTXCID3066639, Jaceidine, Quercetagetin 3,3',6-trimethyl ether, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-, MFCD20260420, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6-dimethoxy-chromen-4-one, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one, CHEMBL161878, MEGxp0_001561, orb1682298, SCHEMBL13560795, SCHEMBL29649084, ACon1_000205, CHEBI:175610, LMPK12112999, AKOS030553633, NCGC00180783-01, DA-64606, FS-10074, HY-114535, NS00116351, F92980, Q6110552, BRD-K41904382-001-01-5, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one, 9CI
Theoretical properties:
molecular_formula: C18H16O8
molecular_weight: 360.3 g/mol
exact_mass: 360.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 130 - 135 °C
Descriptions:
pubchem: Jaceidin is an ether and a member of flavonoids.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Jaceidin is an O-methylated flavonol. It can be found in Chamomilla recutita, in Centaurea jacea and can be synthesized. Jaceidin has many different characteristics, such as a molar mass of 360.31 g/mol. It also has a melting point of 130-135 °C.
Compound: Chrysosplenetin
SMILES: O=c1c(OC)c(oc2c1c(O)c(OC)c(OC)c2)-c3cc(OC)c(O)cc3
InChIKey: NBVTYGIYKCPHQN-UHFFFAOYSA-N
Synonyms: Chrysosplenetin, Chrysosplenetin B, 603-56-5, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-one, Quercetagetin 3,6,7,3'-tetramethyl ether, 9AA5Z8PMYE, 3,6,7,3'-tetra-methylquercetagetin, 5,4'-Dihydroxy-3,6,7,3'-tetramethoxyflavone, CHEBI:3689, DTXSID80975707, RefChem:918587, DTXCID301403101, CHRYSOSPLENOL B, 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one, MFCD01083081, chrysosplentin, 69234-29-3, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one, 5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one, UNII-9AA5Z8PMYE, chrysoplenetin, chrysoplenitin, Chrysosplenetin B [M+H]+, CHEMBL33256, orb1297672, SCHEMBL2369883, SCHEMBL29558792, Chrysosplenetin (Chrysosplenol B), 3,6,7,3'-tetramethylquercetagetin, HY-N1457, LMPK12113009, MSK161410, AKOS032948393, EBC-615451, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-, AC-34597, DA-72205, MS-26045, SY232810, CS-0016903, C10030, AA-504/20840002, Q5114941, 4H-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-, 5,4 inverted exclamation mark -Dihydroxy-3,6,7,3 inverted exclamation mark -tetramethoxyflavone, ChrysosplenetinQuercetagetin 3,6,7,3'-tetramethyl ether; 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-one; 3,6,7,3'-tetra-methylquercetagetin
Theoretical properties:
molecular_formula: C19H18O8
molecular_weight: 374.3 g/mol
exact_mass: 374.10016753 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Chrysosplenetin is a tetramethoxyflavone that is the 3,6,7,3'-tetramethyl ether derivative of quercetagetin. It has a role as an antiviral agent and a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It is functionally related to a quercetagetin.
chebi: A tetramethoxyflavone that is  the 3,6,7,3'-tetramethyl ether derivative of quercetagetin.
chembl: CHRYSOSPLENOL B is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Chrysosplenetin is an O-methylated flavonol. It can be found in the root of Berneuxia thibetica and in Chamomilla recutita.
Compound: Jaranol
SMILES: O=c1c(OC)c(oc2c1c(O)cc(c2)OC)-c3ccc(O)cc3
InChIKey: BJBUTJQYZDYRMJ-UHFFFAOYSA-N
Synonyms: Jaranol, Kumatakillin, Kaempferol 3,7-dimethyl ether, KAMATAKENIN, KUMATAKENIN A, 5,4'-dihydroxy-3,7-dimethoxyflavone, 3,7-Di-O-methyl kaempferol, 4',5-Dihydroxy-3,7-dimethoxyflavone, UNII-5FAQ11412T, Flavone, 4',5-dihydroxy-3,7-dimethoxy-, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-, 5FAQ11412T, KAEMPFEROL 3,7-O-DIMETHYL ETHER, 3,7-DIMETHYLKAEMPFEROL, DTXSID90186645, RefChem:40888, DTXCID30109136, Kumatakenin, 3301-49-3, 5-Hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-chromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one, 5,4''-DIHYDROXY-3,7-DIMETHOXYFLAVONE, 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one, 5-Hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one, CHEMBL349724, MEGxp0_000177, orb1297309, SCHEMBL3351483, SCHEMBL29681818, ACon1_000321, BJBUTJQYZDYRMJ-UHFFFAOYSA-N, CHEBI:176665, HY-N3415, LMPK12112690, MFCD03427683, MSK164307, 3,7-dimethoxy-5,4'-dihydroxyflavone, AKOS032948397, EBC-615466, NCGC00169188-01, DA-54701, MS-24602, XK161815, CS-0024175, E80609, Q10910637, 5-Hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-chromen-4-one #
Theoretical properties:
molecular_formula: C17H14O6
molecular_weight: 314.29 g/mol
exact_mass: 314.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 85.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Kumatakenin is an ether and a member of flavonoids.
chembl: KUMATAKENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Kumatakenin is an O-methylated flavonol. It can be found in Astragalus membranaceus.
Compound: Axillarin
SMILES: O=c1c(OC)c(oc2c1c(O)c(OC)c(O)c2)-c3cc(O)c(O)cc3
InChIKey: KIGVXRGRNLQNNI-UHFFFAOYSA-N
Synonyms: Axillarin, 5188-73-8, DMQT, Quercetagetin 3,6-dimethyl ether, 3,6-Dimethoxyquercetagetin, 3',4',5,7-Tetrahydroxy-3,6-dimethoxyflavone, CF7D7U7ZK2, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-, 3,6-Dimethoxy-5,7,3',4'-tetrahydroxyflavone, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-1-benzopyran-4-one, CHEBI:2941, DTXSID80199840, RefChem:115828, DTXCID40122331, UNII-CF7D7U7ZK2, CHEMBL487810, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one, AKSILARIN, 3-O-METHYLPATULETIN, MEGxp0_000118, orb1683104, SCHEMBL1155670, SCHEMBL29929599, SCHEMBL29929648, ACon1_000535, 3,6-DIMETHYLQUERCETAGETIN, FAA18873, BDBM50242286, LMPK12112990, AKOS040761392, FS-6909, NCGC00168986-01, DA-61346, HY-119186, CS-0069444, 3',4',5,7-tetrahydroxy-3,6-dimethoxy-flavone, Q598356, NCGC00168986-02!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one
Theoretical properties:
molecular_formula: C17H14O8
molecular_weight: 346.3 g/mol
exact_mass: 346.06886740 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Axillarin is a dimethoxyflavone that is the 3,6-dimethyl ether derivative of quercetagetin. It has a role as a plant metabolite. It is a dimethoxyflavone and a tetrahydroxyflavone. It is functionally related to a quercetagetin.
chebi: A dimethoxyflavone that is the 3,6-dimethyl ether derivative of  quercetagetin.
chembl: AXILLARIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Axillarin is an O-methylated flavonol. It can be found in Pulicaria crispa, Filifolium sibiricum, Inula britannica, Wyethia bolanderi in Balsamorhiza macrophylla and in Tanacetum vulgare. It can also be synthesized.
Compound: Diaziridine
SMILES: N1NC1
InChIKey: DIXBSCZRIZDQGC-UHFFFAOYSA-N
Synonyms: Diaziridine, 463-64-9, DTXSID701029321, RefChem:1083280, DTXCID601514591, Diazacyclopropane, SCHEMBL55000, SCHEMBL194444, SCHEMBL3953115, DIXBSCZRIZDQGC-UHFFFAOYSA-N, Q5272200
Theoretical properties:
molecular_formula: CH4N2
molecular_weight: 44.056 g/mol
exact_mass: 44.037448136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 43.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: A diaziridine is a heterocyclic compound containing two nitrogen atoms in a three-membered ring. Diaziridines can be considered as strained hydrazines. Unlike most amine types of structures, the nitrogen atoms of diaziridines are configurationally stable because the ring strain prevents Walden inversion. As a result, there can be various stereoisomeric forms of this structure.
They are usually synthesized by treating a carbonyl compound with an aminating reagent like hydroxylamine-O-sulfonic acid and either ammonia or a primary aliphatic amine under slightly basic conditions. The final step is based on the intramolecular cyclization of an aminal.
Compound: ESTRIOL SUCCINATE
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)C[C@H]1OC(=O)CCC(=O)O)C)CCC(=O)O
InChIKey: VBRVDDFOBZNCPF-BRSFZVHSSA-N
Synonyms: ESTRIOL SUCCINATE, 514-68-1, Estriolo succinato, Estrioli succinas, Succinate d'estriol, Succinato de estriol, AS13K2DY03, DTXSID401023693, succinylestriol, RefChem:137946, estriol-16,17-dihemisuccinate, G03CA04, G03CC06, DTXCID201508007, 208-185-1, Estriol succinate [INN], 4-[[(8R,9S,13S,14S,16R,17R)-17-(3-carboxypropanoyloxy)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid, Oestriol succinate, Oestrioli succinas, Estriolo succinato [DCIT], UNII-AS13K2DY03, Estriol succinate [INN:BAN], Estrioli succinas [INN-Latin], Sinapause (TN), Succinate d'estriol [INN-French], EINECS 208-185-1, Succinato de estriol [INN-Spanish], SCHEMBL345504, CHEBI:135790, ESTRIOL SUCCINATE [MART.], VBRVDDFOBZNCPF-BRSFZVHSSA-N, ESTRIOL SUCCINATE [WHO-DD], NS00032284, D07920, Estriol 16alfa, 17beta-di (hydrogen succinate), Q27274093
Theoretical properties:
molecular_formula: C26H32O9
molecular_weight: 488.5 g/mol
exact_mass: 488.20463259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 10
heavy_atom_count: 35
topological_polar_surface_area: 147 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Estriol succinate is a hemisuccinate and a steroid ester.
wikipedia: Estriol succinate, sold under the brand name Synapause among others, is an estrogen medication which is used in the treatment of menopausal symptoms. It is taken by mouth, in through the vagina, and by injection.