JAZL/ChemGist-CHON huggingface dataset:
Compound: cis-3,4-Leucopelargonidin
SMILES: O1c2c(c(O)cc(c2)O)[C@H](O)[C@@H]([C@H]1c3ccc(O)cc3)O
InChIKey: FSVMLWOLZHGCQX-SOUVJXGZSA-N
Synonyms: cis-3,4-Leucopelargonidin, (2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol, CHEBI:17343, RefChem:937635, 3,4-cis-Leucopelargonidine, 98919-66-5, S3K37SML4S, UNII-S3K37SML4S, (2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol, (2R,3S,4S)-3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-3,4,5,7-tetrol, 2H-1-Benzopyran-3,4,5,7-tetrol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3S,4S)-, 2H-1-Benzopyran-3,4,5,7-tetrol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R-(2alpha,3beta,4beta))-, 2H-1-Benzopyran-3,4,5,7-tetrol, 3,4-dihydro-2-(4-hydroxyphenyl)-, [2R-(2alpha,3beta,4beta)]-, (+)-leucopelargonidin, C03648, (2R,3S,4S)-leucopelargonidin, SCHEMBL14374972, DTXSID901147941, (2R,3S,4S)-3,4-leucopelargonidin, cis-3 and trans-2-Hexenyl propionate, Q3237095, (2R,3S,4S)-2-(4-hydroxyphenyl)chromane-3,4,5,7-tetrol
Theoretical properties:
molecular_formula: C15H14O6
molecular_weight: 290.27 g/mol
exact_mass: 290.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cis-3,4-leucopelargonidin is a leucoanthocyanidin and a pentahydroxyflavan.
wikipedia: Leucopelargonidin is a colorless chemical compound related to leucoanthocyanins. It can be found in Albizia lebbeck (East Indian walnut), in the fruit of Anacardium occidentale (Cashew), in the fruit of Areca catechu (Areca nut), in the fruit of Hydnocarpus wightianus (Hindi Chaulmoogra), in the rhizome of Rumex hymenosepalus (Arizona dock), in Zea mays (Corn) and in Ziziphus jujuba (Chinese date).
Compound: Leucopeonidin
SMILES: O1C(c2cc(OC)c(O)cc2)C(O)C(O)C3C1C=C(O)C=C3O
InChIKey: ZZNPEGJLMUWYNN-UHFFFAOYSA-N
Synonyms: Leucopeonidin, 20408-92-8, BF266A7TGU, SCHEMBL29435859, DTXSID50726667, Q3237097, 2-(4-Hdroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol, 2-(4-Hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-1-benzopyran-3,4,5,7-tetrol, 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol, 2H-1-Benzopyran-3,4,5,7-tetrol, 3,4-dihydro-2-(4-hydroxy-3-methoxyphenyl)-, 3,4-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-2H-1-benzopyran-3,4,5,7-tetrol
Theoretical properties:
molecular_formula: C16H18O7
molecular_weight: 322.31 g/mol
exact_mass: 322.10525291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 120 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Leucopeonidin is a leucoanthocyanidin.
A leucopeonidin glycoside is found in the bark of Ficus bengalensis.
SMILES: O=C(O[C@@H](C(=O)O)[C@@H](O)C(=O)O)/C=C/c1cc(O)c(O)cc1
InChIKey: SWGKAHCIOQPKFW-JTNORFRNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CAFTARIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Melacacidin
SMILES: O1c2c(O)c(O)ccc2[C@@H](O)[C@H]([C@H]1c3cc(O)c(O)cc3)O
InChIKey: JEUXGAUBSWADEA-MRVWCRGKSA-N
Synonyms: Melacacidin, 38081-16-2, 3,3',4,4',7,8-Hexahydroxyflavan, DTXSID60959025, (2R,3R,4R)-2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,4,7,8-TETROL, (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7,8-tetrol, 2H-1-Benzopyran-3,4,7,8-tetrol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-(2alpha,3alpha,4alpha))-, RefChem:905841, DTXCID501386917, Epimesquitol-4alpha-ol, M23MQJ2D23, (-)-Melacacidin, NSC93086, Melacacidin, (-)-, Melacacidin, (+/-)-, FSM56FK9HT, UNII-M23MQJ2D23, SCHEMBL2146441, SCHEMBL29929523, EPIMESQUITOL-4.ALPHA.-OL, LMPK12020192, NSC-93086, Q6810939, 2H-1-Benzopyran-3,4,7,8-tetrol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3R,4R)-rel-, rel-(2R,3R,4R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7,8-tetrol, 1246205-21-9, 2H-1-BENZOPYRAN-3,4,7,8-TETROL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2R-(2.ALPHA.,3.ALPHA.,4.ALPHA.))-
Theoretical properties:
molecular_formula: C15H14O7
molecular_weight: 306.27 g/mol
exact_mass: 306.07395278 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 131 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Melacacidin is a  chemical compound related to leucoanthocyanidins. It can be found in Acacia crassicarpa.
Melacacidin is a compound that can provoke contact allergy to Australian blackwood Acacia melanoxylon.
Compound: Leukoefdin
SMILES: O1c2c(c(O)cc(c2)O)C(O)C(C1c3cc(O)c(O)c(c3)O)O
InChIKey: ZEACOKJOQLAYTD-UHFFFAOYSA-N
Synonyms: Leukoefdin, Leucoefdin, Leucoephdine, Leukoephdin, Leucodelphinidin, 491-52-1, 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol, DTXSID80925924, RefChem:153145, DTXCID901354746, Leucoanthocyanidin, 2-(3,4,5-Trihydroxyphenyl)chromane-3,4,5,7-tetraol, 12764-74-8, flavan-3,3',4,4',5,5',7-heptol, 2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol, SCHEMBL15544180, CHEBI:71216, ZEACOKJOQLAYTD-UHFFFAOYSA-N, XL162108, 3,4,5,7,3',4',5'-heptahydroxyflavan, 5,7,3',4',5'-Pentahydroxyflavan-3,4-diol, Q27139451, 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol, 2H-1-Benzopyran-3,4,5,7-tetrol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)- (VAN)
Theoretical properties:
molecular_formula: C15H14O8
molecular_weight: 322.27 g/mol
exact_mass: 322.06886740 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 151 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Flavan-3,3',4,4',5,5',7-heptol is a flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a glycol, a polyphenol, a member of catechols, a member of resorcinols, a secondary alcohol and a hydroxyflavan.
chebi: A flavanol that is 3,4-dihydro-2<em>H</em>-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group.
wikipedia: Leucodelphinidin is a colorless chemical compound related to leucoanthocyanidins. It can be found in Acacia auriculiformis, in the bark of Karada (Cleistanthus collinus) and in the kino (gum) from Eucalyptus pilularis. 
Other species containing leucodelphinidin include Aesculus hippocastanum (Horse chestnut, in rind/bark/cortex), Arachis hypogaea (Earth nut in seeds), Arbutus unedo (Arbutus, in the leaf), Caesalpinia pulcherrima (Barbados pride), Ceratonia siliqua (Carob, in the fruit), Hamamelis virginiana (American witch hazel, in the leaf), Hippophae rhamnoides (Hippophae berry, in the leaf), Humulus lupulus (bine flower / blossom, in the leaf), Musa acuminata × balbisiana (Banana, in the fruit), Nelumbo nucifera (lotus, in the leaf), Phyllanthus emblica (Emblic, Indian gooseberry, in the rind/bark/cortex), Quercus alba (White oak, in the rind/bark/cortex), Quercus robur (Common oak, in the rind/bark/cortex), Rumex hymenosepalus (Arizona dock, in the root), Schinus molle (California peppertree, in the leaf) and Vicia faba (bell-bean, in the seed).
A leucodelphinidin derivative isolated from Ficus bengalensis shows hypoglycemic effects.
Compound: Furfurylamine
SMILES: o1c(ccc1)CN
InChIKey: DDRPCXLAQZKBJP-UHFFFAOYSA-N
Synonyms: Furfurylamine, 617-89-0, 2-Furfurylamine, 2-(Aminomethyl)furan, 2-Furanmethylamine, 2-FURANMETHANAMINE, (2-Furylmethyl)amine, alpha-Furfurylamine, (2-Furanylmethyl)amine, 86GAN59F7R, DTXSID6052295, NSC-49136, NSC-61168, DTXCID6030867, RefChem:141809, 210-536-9, furan-2-ylmethanamine, 2-Aminomethylfuran, Furanmethanamine, USAF Q-1, 2-Furylmethanamine, 2-Furylmethylamine, Methylamine, 1-(2-furyl)-, 1-(furan-2-yl)methanamine, MFCD00003258, Furfuryl amine, (furan-2-yl)methanamine, NSC 49136, NSC 61168, .alpha.-Furfurylamine, 1-(2-furyl)methanamine, CHEMBL3561633, WLN: T5OJ B1Z, 2-furanylmethylamine, EINECS 210-536-9, UN2526, BRN 0001614, UNII-86GAN59F7R, furylmethylamine, AI3-25428, 2-furylmethlamine, 2-aminomethyl-furan, 2-furanylmethanamine, 2-furylmethyl amine, furan-2-methylamine, Furan-2-yhnethylamine, Furan-2-ylmethylamine, 2-Furylmethanamine #, Furosemide Impurity 1, Furosemide Impurity 7, furan-2-ylmethaneamine, furan, 2-aminomethyl-, (furan-2-yl)methylamine, Furfurylamine, >=99%, C-furan-2-yl-methylamine, EC 210-536-9, SCHEMBL43100, SCHEMBL43101, 5-18-09-00541 (Beilstein Handbook Reference), orb3029336, SCHEMBL2213325, SCHEMBL7003824, SCHEMBL10617925, SCHEMBL10987832, SCHEMBL21751847, PDK0305, NSC49136, NSC61168, STR00639, Tox21_304050, BBL011620, BDBM50195324, SBB004376, STL163341, AKOS000119304, AT17186, FF37887, PS-9340, UN 2526, NCGC00357257-01, CAS-617-89-0, CS-0015389, F0091, NS00002194, ST45026773, EN300-17953, Furfurylamine [UN2526]  [Flammable liquid], 10.14272/DDRPCXLAQZKBJP-UHFFFAOYSA-N.1, F358202, doi:10.14272/DDRPCXLAQZKBJP-UHFFFAOYSA-N.1, Q5509528, 2-Furfurylamine; 1-(2-Furyl)methylamine;Furfurylamine, F2190-0395, 3-hydroxymethyl-2-methylindole; 2-methylindole-3-carbinol; 2-methyl-3-hydroxymethylindole; 3-Hydroxymethyl-2-methylindol; 1H-Indole-3-methanol,2-methyl;
Theoretical properties:
molecular_formula: C5H7NO
molecular_weight: 97.12 g/mol
exact_mass: 97.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 39.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
flash_point: 99 °F (NFPA, 2010)
vapor_pressure: 4.73 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Furfurylamine is an aromatic amine typically formed by the reductive amination of furfural with ammonia.
The pharmaceutical drug furtrethonium, a parasympathomimetic cholinergic, is a trimethyl ammonium derivative of furfurylamine.
Furfurylamine also has use in the synthesis of Barmastine.
SMILES: O=C1N(C(=O)CCc2ccccc2)C[C@@H](OC(=O)C)C=C1
InChIKey: JLNNQCUATONMIT-AWEZNQCLSA-N
Theoretical properties:
molecular_formula: C16H17NO4
molecular_weight: 287.31 g/mol
exact_mass: 287.11575802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 63.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Marindinin
SMILES: O=C1OC(CC(=C1)OC)CCc2ccccc2
InChIKey: VOOYTQRREPYRIW-UHFFFAOYSA-N
Synonyms: Marindinin, 4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one, RefChem:1088866, 106-462-0, 7,8-Dihydrokavain, 3384-26-7, Dihydro-Kavain, Dihydro-Kawain, 4-Methoxy-6-phenethyl-5,6-dihydropyran-2-one, (+/-)-Dihydrokawain, 7,8-Dihydrokawain;7,8-Dihydrokavain;Marindinin, Dihydrokawain [M+H]+, 5,6-Dihydro-4-methoxy-6-phenethyl-2H-Pyran-2-one, (6S)-5,6-Dihydro-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one, SCHEMBL2743647, CHEMBL1338909, VOOYTQRREPYRIW-UHFFFAOYSA-N, DTXSID101018162, NSC23875, NSC-23875, AKOS015897146, NCGC00091919-01, NCGC00091919-02, DS-005430, Q5276436, 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (6S), 73536-68-2
Theoretical properties:
molecular_formula: C14H16O3
molecular_weight: 232.27 g/mol
exact_mass: 232.109944368 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 56 - 60 °C
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrokavain is one of the six major kavalactones found in the kava plant. It showed the highest systemic exposure among all six major kavalactones tested, indicating it may play a central role in kava's pharmacological effects in humans. The anxiolytic effects of kava are primarily attributed to dihydrokavain.
In animal models, such as socially isolated chicks, dihydrokavain reduces anxiety-related distress without causing the sedation typically seen with standard anxiolytic drugs. Beyond its anxiolytic properties, dihydrokavain has demonstrated anti-inflammatory and analgesic effects, including inhibition of cyclooxygenase (COX) enzymes and suppression of tumor necrosis factor alpha (TNFα). It also shows potential anti-diabetic activity by activating AMP-activated protein kinase (AMPK) signaling and improving glycemic control in Drosophila models. Additionally, dihydrokavain inhibits several cytochrome P450 enzymes, indicating a potential for drug interactions, and shares structural similarities with strobilurins, contributing to mild fungicidal activity.
SMILES: O=c1oc(cc(c1)OC)/C=C/c2ccc(OC)cc2
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: YANGONIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
SMILES: O=C1OC(CC(=C1)OC)CCc2cc3OCOc3cc2
InChIKey: RSIWXFIBHXYNFM-UHFFFAOYSA-N
Synonyms: 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one, 2-(2-(1,3-benzodioxol-5-yl)ethyl)-4-methoxy-2,3-dihydropyran-6-one, (+-)-Dihydromethysticin, RefChem:1049032, Dihydromethysticin, (+-)-, (+/-)-Dihydromethysticin, DL-Dihydromethysticin, 6581-46-0, 3155-57-5, Dihydromethysticin, (RS)-, Dihydromethysticin, (+/-)-, (+/-)-7,8-Dihydromethysticin, NPLC-0185, NSC-23878, MLS002638967, G9X3XK922J, 2H-Pyran-2-one, 6-(2-(1,3-benzodioxol-5-yl)ethyl)-5,6-dihydro-4-methoxy-, 2H-Pyran-2-one,6-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dihydro-4-methoxy-, UNII-G9X3XK922J, y-Methysticin, Pseudomethysticin, (+/-)-Dihydromethysticin [MI], 7,8-Dihydro-Methysticin, Dihydromethysticin [M+H]+, SCHEMBL2305982, CHEMBL1510786, CHEBI:182794, GAA58146, NSC23878, NSC 23878, AKOS015896727, 6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one, NCGC00091916-01, SMR001548427, METHYSTICIN (+/-)-DIHYDROMETHYSTICIN [MI], Q27278982, 6-(2-(Benzo[d][1,3]dioxol-5-yl)ethyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one, DL-Dihydromethysticin; 2-Heptenoic acid, 5-hydroxy-3-methoxy-7-[3,4-(methylenedioxy)phenyl]-, d-lactone (6CI,7CI)
Theoretical properties:
molecular_formula: C15H16O5
molecular_weight: 276.28 g/mol
exact_mass: 276.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 54 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 117 - 118 °C
Descriptions:
pubchem: (+/-)-Dihydromethysticin is an aromatic ether and a member of 2-pyranones.
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=C1O[C@@H](/C=C/c2cc3OCOc3cc2)CC(=C1)OC
InChIKey: GTEXBOVBADJOQH-FWEMWIAWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: METHYSTICIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(c1c(OC)cc(OC)cc1O)/C=C/c2ccc(OC)cc2
InChIKey: CGIBCVBDFUTMPT-RMKNXTFCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: FLAVOKAWAIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(c1c(OC)cc(OC)cc1O)/C=C/c2ccc(O)cc2
InChIKey: UXUFMIJZNYXWDX-VMPITWQZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: FLAVOKAWAIN C is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(c1c(OC)cc(OC)cc1O)/C=C/c2ccccc2
InChIKey: QKQLSQLKXBHUSO-CMDGGOBGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of chalcones that consists of <i>trans</i>-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from <em>Piper methysticum</em> and <em>Piper rusbyi</em>, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities.
chembl: FLAVOKAWAIN B is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(N1CCCCC1)/C=C/c2cc3OCOc3cc2
InChIKey: BLPUOQGPBJPXRL-FNORWQNLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ILEPCIMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: N(C1C2CC3CC(C2)CC1C3)CCNC/C=C(/CCC=C(C)C)\C
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: SQ109 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: RefChem:1088784
SMILES: [o+]1c(c(O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)cc3c1cc(O)cc3O)-c4cc(OC)c(O)c(c4)OC
InChIKey: PXUQTDZNOHRWLI-XSEKTIEYSA-O
Synonyms: RefChem:1088784, 104880-34-4, Malvidin 3-O-galactoside, Malvidin-3-O-galactoside, malvidin-3-galactoside, SCHEMBL29894980, Malvidin-3-O-beta-D-galactoside, CHEBI:177071, (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Q63398825
Theoretical properties:
molecular_formula: C23H25O12+
molecular_weight: 493.4 g/mol
exact_mass: 493.13460123 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 6
heavy_atom_count: 35
topological_polar_surface_area: 180 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Malvidin-3-O-beta-D-galactoside is an anthocyanidin glycoside.
Compound: Primulin
SMILES: [o+]1c(c(OC2OC(C(O)C(C2O)O)CO)cc3c1cc(O)cc3O)-c4cc(OC)c(O)c(c4)OC
InChIKey: PXUQTDZNOHRWLI-UHFFFAOYSA-O
Synonyms: Primulin, 2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 2-(5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, RefChem:868516, 1-Benzopyrylium, 3-(.beta.-D-galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride, 1-Benzopyrylium, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride, Uliginosin, SCHEMBL29468973, Malvidin 3-O-beta-D-galactopyranoside
Theoretical properties:
molecular_formula: C23H25O12+
molecular_weight: 493.4 g/mol
exact_mass: 493.13460123 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 6
heavy_atom_count: 35
topological_polar_surface_area: 180 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: > 300 °C
Descriptions:
chebi: An oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-<em>O</em>-β-<small>D</small>-glucoside. It is the major microspecies at pH 7.3.
wikipedia: Primulin may refer to:

Primulin (anthocyanin), a phenolic compound
an alternate spelling for primuline, a dye containing the benzothiazole ring system
Primulines, one of the main hybrid groups of the ornamental flower Gladiolus
Compound: Procyanidin trimer T2
SMILES: O1c2c(c(O)cc(c2C3c4c(OC(C3O)c5cc(O)c(O)cc5)cc(O)cc4O)O)C(c6c7OC(c8cc(O)c(O)cc8)C(O)Cc7c(O)cc6O)C(C1c9cc(O)c(O)cc9)O
InChIKey: MOJZMWJRUKIQGL-UHFFFAOYSA-N
Synonyms: Procyanidin trimer T2, 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-8-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-4-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,4-dihydro-2H-chromene-3,5,7-triol, RefChem:373812, SCHEMBL1700872, SCHEMBL9999841, SCHEMBL12339117, CHEBI:181036, DTXSID401341558, AKOS037514799
Theoretical properties:
molecular_formula: C45H38O18
molecular_weight: 866.8 g/mol
exact_mass: 866.20581436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 15
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 5
heavy_atom_count: 63
topological_polar_surface_area: 331 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is a flavonoid oligomer.
wikipedia: Phenolic compounds—natural phenol and polyphenols—occur naturally in wine.  These include a large group of several hundred chemical compounds that affect the taste, aroma, bouquet, color and mouthfeel of wine. These compounds include phenolic acids, stilbenoids, flavonols, dihydroflavonols, anthocyanins (enocyanin), flavanol monomers (catechins) and flavanol polymers (proanthocyanidins). This large group of natural phenols can be broadly separated into two categories, flavonoids and non-flavonoids. Flavonoids include the anthocyanins and tannins which contribute to the color and mouthfeel of the wine. The non-flavonoids include the stilbenoids such as resveratrol and phenolic acids such as benzoic, caffeic and cinnamic acids.