JAZL/ChemGist-CHON huggingface dataset:
Compound: Protoanemonin
SMILES: O=C1OC(=C)C=C1
InChIKey: RNYZJZKPGHQTJR-UHFFFAOYSA-N
Synonyms: Protoanemonin, 5-Methylenefuran-2(5H)-one, 108-28-1, 5-methylene-2(5H)-furanone, 5-methylidenefuran-2-one, 4-Methylenebut-2-en-4-olide, ISOMYCIN, cis-4-Methylenebut-2-en-4-olide, 66FQZ1A5SO, CHEBI:28906, DTXSID10148346, 5-methylene-2-furanone, RefChem:176665, DTXCID8070837, 203-567-4, Protoanemonene, 2(5H)-Furanone, 5-methylene-, UNII-66FQZ1A5SO, 2,4-PENTADIEN-4-OLIDE, EINECS 203-567-4, MFCD00236167, 5-METHYLENE-2,5-DIHYDROFURAN-2-ONE, PROTOANEMONIN [MI], SCHEMBL164546, orb1984277, 5-Methylidenefuran-2(5H)-one, AKOS006272494, DB-368755, CS-0034357, NS00023496, C07090, Q421294
Theoretical properties:
molecular_formula: C5H4O2
molecular_weight: 96.08 g/mol
exact_mass: 96.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Protoanemonin is a butenolide.
wikipedia: Protoanemonin (sometimes called anemonol or ranunculol) is a toxin whose glycosidic precursor ranunculin is found in many plants of the buttercup family (Ranunculaceae). When the plant is wounded or macerated, ranunculin is enzymatically broken down into glucose and protoanemonin. This toxin's ability to inhibit both gram positive and gram negative bacteria is linked to the presence of a 5-membered lactone ring with a highly reactive double bond system.
Compound: RAMMCULIN
SMILES: O=C1OC(COC2OC(C(O)C(C2O)O)CO)C=C1
InChIKey: TYWXNGXVSZRXNA-UHFFFAOYSA-N
Synonyms: RAMMCULIN, SCHEMBL3193587, AAA64469, NSC407283, NSC-407283
Theoretical properties:
molecular_formula: C11H16O8
molecular_weight: 276.24 g/mol
exact_mass: 276.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 90921-11-2
SMILES: O=C1OC2(C3(OC(=O)C=C3)CC2)C=C1
InChIKey: JLUQTCXCAFSSLD-UHFFFAOYSA-N
Synonyms: 90921-11-2, 1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione, 1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE, RefChem:1053574, (Rac)-Anemonin, NSC94101, Anemonine; Pulsatilla camphor; trans-Anemonin, 1,7-dioxadispiro[4.0.4?.2?]dodeca-3,9-diene-2,8-dione, 1,-7--Dioxadispiro[4.0.4.2-]-dodeca--3,-9--diene--2,-8--dione, MFCD01730325, NSC 94101, SCHEMBL165744, orb1685077, CHEMBL1972777, HY-N0278A, DTXSID80871710, JLUQTCXCAFSSLD-UHFFFAOYSA-N, 4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-1,9-diene-3,8-dione, NSC-94101, AKOS006278221, FA65773, DA-70851, NCI60_042100, CS-0018238, Q416699, 1,7-Dioxadispiro[4.0.46.25]dodeca-3,9-diene-2,8-dione, 1,7-Dioxadispiro[4.0.4~6~.2~5~]dodeca-3,9-diene-2,8-dione
Theoretical properties:
molecular_formula: C10H8O4
molecular_weight: 192.17 g/mol
exact_mass: 192.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 52.6 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: Stuart Bingham (born 21 May 1976) is an English professional snooker player who is a former World Champion and Masters winner. He won the 1996 World Amateur Championship but enjoyed little sustained success in the early part of his professional career. His form improved in his mid-thirties: at age 35, he won his first ranking title at the 2011 Australian Goldfields Open, which helped him enter the top 16 in the rankings for the first time.
At 38, Bingham won the 2015 World Championship, defeating Shaun Murphy 18–15 in the final. The oldest first-time world champion in snooker history, he was the second player, after Ken Doherty, to have won world titles at both amateur and professional levels. His world title took him to a career-high number two in the world rankings, a spot he held until March 2017. In 2017, Bingham received a six-month ban from professional competition after breaching rules concerning betting on matches involving himself and other players. He won his second Triple Crown title at the 2020 Masters, defeating Ali Carter 10–8 in the final. Aged 43 years and 243 days, he superseded Ray Reardon as the oldest Masters' champion, a record he held until Ronnie O'Sullivan won the 2024 Masters aged 48 years and 40 days. 
A prolific break-builder, Bingham has compiled over 600 century breaks during his career. He has scored nine career maximum breaks, tied with Judd Trump as the fifth most of any player, behind only Ronnie O'Sullivan (17), John Higgins (13), Stephen Hendry (11), and Shaun Murphy (10).
Compound: Isocoumarin
SMILES: O=c1occc2c1cccc2
InChIKey: IQZZFVDIZRWADY-UHFFFAOYSA-N
Synonyms: Isocoumarin, 1H-2-Benzopyran-1-one, 1H-isochromen-1-one, isochromen-1-one, 3,4-Benzo-2-pyrone, UNII-SR89982S3E, SR89982S3E, DTXSID8060080, CHEBI:38759, Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone, RefChem:149215, DTXCID6040666, 835-104-2, 491-31-6, MFCD08061387, Isocoumarins, SCHEMBL62806, SCHEMBL76183, CHEMBL457811, SCHEMBL1261253, SCHEMBL2110261, SCHEMBL2979159, SCHEMBL7330865, SCHEMBL31031794, AKOS006285714, EBC-618230, AS-76786, N10038, EN300-6487432, Q412756, Z1198175817
Theoretical properties:
molecular_formula: C9H6O2
molecular_weight: 146.14 g/mol
exact_mass: 146.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isocoumarin is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It derives from a hydride of a 1H-isochromene.
chebi: The simplest member of the class of isocoumarins that is 1<em>H</em>-isochromene which is substituted by an oxo group at position 1.
chembl: ISOCOUMARIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isocoumarin (1H-2-benzopyran-1-one; 3,4-benzo-2-pyrone) is a lactone, a type of natural organic compound.
Compound: Hexacyclinol
SMILES: O=C1C2=C[C@@H]([C@@]34C(=O)[C@@H]5[C@H]([C@@H]([C@H]3[C@@H]2[C@@H](O)[C@H]6[C@@H]1O6)O[C@@H]4C=C(C)C)O5)C(OC)(C)C
InChIKey: PFZFRWWDGXFULQ-NHFKQXEKSA-N
Synonyms: Hexacyclinol, UG4YWN1CPX, 903574-41-4, DTXSID101029628, (1aS,2aS,3S,5aS,6aS,7R,7aS,7bS,8R,8aS,10R)-7-Hydroxy-3-(1-methoxy-1-methylethyl)-10-(2-methyl-1-propenyl)-1a,5a,6a,7,7a,7b,8,8a-octahydro-2H-8,2a-(epoxymethano)phenanthro(2,3-b:6,7-b')bisoxirene-2,5(3H)-dione, (2aS,3R,5aR,6aS,7R,8R,8aS,10R)-7-Hydroxy-3-(1-methoxy-1-methylethyl)-10-(2-methylprop-1-en-1-yl)-1a,5a,6a,7,7a,7b,8,8a-octahydro-2H-8,2a-(epoxymethano)phenanthro(2,3-b:6,7-b')bisoxirene-2,5(3H)-dione, 2H-8,2a-(Epoxymethano)phenanthro(2,3-b:6,7-b')bisoxirene-2,5(3H)-dione, 1a,5a,6a,7,7a,7b,8,8a-octahydro-7-hydroxy-3-(1-methoxy-1-methylethyl)-10-(2-methyl-1-propen-1-yl)-, (1aS,2aS,3S,5aS,6aS,7R,7aS,7bS,8R,8aS,10R)-, RefChem:145927, DTXCID401514838, (+)-Hexacyclinol, Hexacyclinol [MI], UNII-UG4YWN1CPX, orb3024091, Q10860972, (1S,2S,6S,8S,9R,10S,11S,12R,13S,15S,17R)-9-hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-enyl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-ene-5,16-dione
Theoretical properties:
molecular_formula: C23H28O7
molecular_weight: 416.5 g/mol
exact_mass: 416.18350323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 30
topological_polar_surface_area: 97.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hexacyclinol is a natural metabolite of a fungus, Panus rudis. Significant controversy surrounded its proposed structure until its total synthesis by John Porco, Jr. in 2006.
Compound: Oxaziridine
SMILES: O1NC1
InChIKey: SJGALSBBFTYSBA-UHFFFAOYSA-N
Synonyms: Oxaziridine, 6827-26-5, DTXSID90578561, RefChem:168858, DTXCID20529329, SCHEMBL38476, SCHEMBL56190, SCHEMBL6897775, SJGALSBBFTYSBA-UHFFFAOYSA-N, AKOS022177820, Q2377382
Theoretical properties:
molecular_formula: CH3NO
molecular_weight: 45.041 g/mol
exact_mass: 45.021463719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 34.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: An oxaziridine is an organic molecule that features a three-membered heterocycle containing oxygen, nitrogen, and carbon. In their largest industrial application, oxaziridines are intermediates in the production of hydrazine.  Oxaziridine derivatives are also used as specialized organic chemistry reagents for a variety of enantioselective oxidations and aminations.  Oxaziridines also serve as precursors to nitrones and participate in [3+2] cycloadditions with various heterocumulenes to form substituted five-membered heterocycles.  
Some oxaziridines also have the property of a high barrier to inversion of the nitrogen, allowing for the possibility of chirality at the nitrogen center.
Compound: Triglyceride
SMILES: O=COC(COC=O)COC=O
InChIKey: UFTFJSFQGQCHQW-UHFFFAOYSA-N
Synonyms: Triglyceride, 2,3-diformyloxypropyl formate, triacylglycerols, RefChem:389345, CHEBI:17855, DTXCID601476101, DTXSID801017915, glycerol triformate, Triformin, 32765-69-8, Glyceryl triformate, 6PG7H8DN6D, Propane-1,2,3-triyl triformate, 1,2,3-Propanetriol, 1,2,3-triformate, Glycerol, triformate, propane-1,2,3-triol triformate, Triformin; 1,2,3-Propanetriol, 1,2,3-Triformate; 1,2,3-Propanetriol, Triformate, Glycerin-triformiat, starbld0004771, UNII-6PG7H8DN6D, 1,2,3-Propanetriyl triformate, SCHEMBL2633186, SCHEMBL6571854, DTXSID801029629, HY-W709553, DB-254893, CS-0817116, NS00125641, Q640625
Theoretical properties:
molecular_formula: C6H8O6
molecular_weight: 176.12 g/mol
exact_mass: 176.03208797 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 12
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: A triglyceride (from tri- and glyceride; also TG, triacylglycerol, TAG, or triacylglyceride) is an ester derived from glycerol and three fatty acids.
Triglycerides are the main constituents of body fat in humans and other vertebrates as well as vegetable fat.
They are also present in the blood to enable the bidirectional transference of adipose fat and blood glucose from the liver and are a major component of human skin oils.
Many types of triglycerides exist.  One specific classification focuses on saturated and unsaturated types. Saturated fats have no C=C groups; unsaturated fats feature one or more C=C groups. Unsaturated fats tend to have a lower melting point than saturated analogues; as a result, they are often liquid at room temperature.
SMILES: O=C(O)CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\C/C=C\CC
InChIKey: HLHYXXBCQOUTGK-FHCQLJOMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A dihydroxydocosahexaenoic acid that is (4<i>Z</i>,8<i>E</i>,10<i>E</i>,12<i>Z</i>,16<i>Z</i>,19<i>Z</i>)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7<i>R</i>- and 14<i>S</i>-positions.
Compound: Vocamine
SMILES: O=C(OC)C12c3[nH]c4cc(C5c6[nH]c7ccccc7c6CC8N(C)C\C(\C(C5)C8C(=O)OC)=C\C)c(cc4c3CCN9C1C(CC(C2)C9)CC)OC
InChIKey: VCMIRXRRQJNZJT-JAHAZDFLSA-N
Synonyms: Vocamine, Crystalline compound from Voacanga afracina, B 606109, VCMIRXRRQJNZJT-JAHAZDFLSA-N, Ibogamine-18-carboxylic acid, 12-methoxy-13-[(3.alpha.)-17-methoxy-17-oxovobasan-3-yl]-, methyl ester, AKOS037514875, Methyl 3-[12-methoxy-18-(methoxycarbonyl)ibogamin-13-yl]vobasan-17-oate #, 6,9-Methano-5H-pyrido(1',2':1,2)azepino(4,5-b)indole-6-carboxylic acid, 3-(14-carboxy-5-ethylidene-2,3,4,5,6,7,8,9-octahydro-3-methyl-2,6-methano-1H-azecino(5,4-b)indol-8-yl)-7-ethyl-6,6a,7,8,9,10,12,13-octahydro-2-methoxy-, dimethyl ester
Theoretical properties:
molecular_formula: C43H52N4O5
molecular_weight: 704.9 g/mol
exact_mass: 704.39377077 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 7
heavy_atom_count: 52
topological_polar_surface_area: 99.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Voacamine, also known under the older names voacanginine and vocamine, is a naturally occurring dimeric indole alkaloid of the secologanin type, found in a number of plants, including Voacanga africana and Tabernaemontana divaricata. It is approved for use as an antimalarial drug in several African countries. Voacamine exhibits cannabinoid CB1 receptor antagonistic activity.
Compound: Quercitol
SMILES: OC1[C@@H](O)[C@H](O)C[C@H]([C@@H]1O)O
InChIKey: IMPKVMRTXBRHRB-MBMOQRBOSA-N
Synonyms: Quercitol, 488-73-3, (+)-Quercitol, d-Quercitol, (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol, Acorn sugar, D-chiro-Inositol, 2-deoxy-, 1L-1,3,4/2,5-cyclohexanepentol, D-1-deoxy-muco-inositol, (+)-PROTOQUERCITOL, QUERCITOL, D-, D-QUERCITOL [MI], CHEBI:27371, INOSITOL, 2-DEOXY-, D-CHIRO-, RefChem:871348, (+)-proto-Quercitol, M8H1D7SDLM, 5-Deoxyinositol, MFCD06797163, (1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol, 2-Deoxy-myo-inositol, UNII-M8H1D7SDLM, orb2939975, SCHEMBL6079050, CHEMBL1950778, DTXSID80197609, IMPKVMRTXBRHRB-MBMOQRBOSA-N, HY-W145689, CS-0226131, Q0071, C08258, G85437, (1R,2S,4S,5R)-Cyclohexane-1,2,3,4,5-pentaol, Q4639585, HQ8
Theoretical properties:
molecular_formula: C6H12O5
molecular_weight: 164.16 g/mol
exact_mass: 164.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (+)-quercitol is a cyclitol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Deoxyinositol (quercitol) is a cyclitol. It can be found in wines aged in oak wood barrels. It can also be found in Quercus sp. (oaks) and in Gymnema sylvestre.  It is different from quercetol, a synonym of quercetin.
Compound: 1-Methyltryptophan
SMILES: O=C(O)C(N)Cc1c2c(cccc2)n(c1)C
InChIKey: ZADWXFSZEAPBJS-UHFFFAOYSA-N
Synonyms: 1-Methyltryptophan, 2-Amino-3-(1-methyl-1H-indol-3-yl)propanoic acid, CHEBI:72821, DTXSID40911500, RefChem:907713, DTXCID701340535, 1-Methyl-DL-tryptophan, 26988-72-7, (Rac)-Indoximod, 2-amino-3-(1-methylindol-3-yl)propanoic acid, MFCD00005803, 1-methyl-tryptophan, tryptophan, 1-methyl-, DL-1-Methyltryptophan, 1-MT, EINECS 248-157-6, dl-1-methyl-tryptophan, 1-Methyltryptophan, 1, ARBRIN,(L), DL-Tryptophan, 1-methyl-, SCHEMBL19992, (Rac)-NLG-8189, CHEMBL513172, GTPL4694, orb1909026, 1-Methyl-DL-tryptophan, 97%, SCHEMBL14202956, Tryptophan, 1-methyl- (9CI), BDBM21973, DTXSID601314131, HMS3753C15, HMS5087J16, NSC77678, 1-mT & ddI & d4T & PMPA, BBL101202, NSC721300, STL554998, AKOS005257075, Tryptophan, 1-methyl-, DL- (8CI), AB91903, EBC-610634, FM00278, NSC 721300, NSC-721300, SB16903, MS-20182, SY456430, 1-Methyl-DL-tryptophan;(Rac)-NLG-8189, DB-019267, HY-133897, CS-0135010, F897579, Q4545793, Z1508915638, racemic 2-amino-3-(1-methyl-1H-indol-3-yl)-propanoic acid, 1-Methyltryptophan, 1-Methyl-DL-tryptophan, DL-1-Methyltryptophan, tryptophan, 1-methyl-, 1-Methyltryptophan, 1, L-Tryptophan, 1-methyl-, ARBRIN,(L), DL-Tryptophan, 1-methyl-, 1-MT, 860646_ALDRICH, Tryptophan, 1-methyl- (9CI), NSC77678, EINECS 248-157-6, NSC721300, Tryptophan, 1-methyl-, DL- (8CI), LS-158154, 26988-72-7, 21339-55-9, 719-90-4
Theoretical properties:
molecular_formula: C12H14N2O2
molecular_weight: 218.25 g/mol
exact_mass: 218.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 68.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-methyltryptophan is a tryptophan derivative that is tryptophan carrying a single methyl substituent at position 1 on the indole. It has a role as an antineoplastic agent and an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor. It is a tryptophan derivative and a non-proteinogenic alpha-amino acid.
chebi: A  tryptophan derivative that is tryptophan carrying a single methyl substituent at position 1 on the indole.
chembl: 1-METHYLTRYPTOPHAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyltryptophan may refer to:

1-Methyltryptophan
α-Methyltryptophan
Abrine, N-Methyltryptophan
Compound: 5-Acetyl-2-methoxybenzaldehyde
SMILES: O=C(c1cc(c(OC)cc1)C=O)C
InChIKey: WGQVKYPDHREEJU-UHFFFAOYSA-N
Synonyms: 5-Acetyl-2-methoxybenzaldehyde, 531-99-7, 3-Acetyl-6-methoxybenzaldehyde, Benzaldehyde, 5-acetyl-2-methoxy-, NSC-150092, PKZ321UNPK, DTXSID90302303, RefChem:1072596, DTXCID40253437, 5-Acetyl-2-methoxybenzaldehyd, o-Anisaldehyde, 5-acetyl-, UNII-PKZ321UNPK, 5-Acetyl-2-methoxybenzaldehyde [MI], C10667, AC1Q5EE8, MFCD19301502, SCHEMBL1706804, 5-acetyl-2-methoxy-benzaldehyde, NSC150092, DB-129231, CS-0196281, E91839, Q4634113
Theoretical properties:
molecular_formula: C10H10O3
molecular_weight: 178.18 g/mol
exact_mass: 178.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Acetyl-6-methoxybenzaldehyde or 5-acetyl-2-methoxybenzaldehyde is a growth and germination inhibiting chemical compound found in the leaves of Encelia farinosa.
Compound: cinchonain Ib
SMILES: O=C1Oc2c(c3O[C@H](c4cc(O)c(O)cc4)[C@H](O)Cc3c(c2)O)[C@@H](C1)c5cc(O)c(O)cc5
InChIKey: LKCOZWLUAKSRQM-IBUUURQNSA-N
Synonyms: cinchonain Ib, 85022-69-1, F742N63ATR, DTXSID00440220, RefChem:32590, DTXCID60391042, (2R,3R,10R)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano(2,3-f)chromen-8-one, Cinchonain-Ib, UNII-F742N63ATR, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one, 2,10-bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-, (2R,3R,10S)-, (2R,3R,10S)-2,10-Bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-2H,8H-benzo(1,2-b:3,4-b')dipyran-8-one, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-8-one, 2,10-bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-, (2R-(2alpha,3alpha,10beta))-, C24H20O9, Cinchonain-1b, CHEMBL401058, orb1681246, SCHEMBL1918126, SCHEMBL31338932, AKOS040762688, CS-0203746, Q5120191, (2R,3R,10S)-2,10-Bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-8-one, (2R,3R,10S)-2,10-Bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-8-one, 2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 2,10-BIS(3,4-DIHYDROXYPHENYL)-3,4,9,10-TETRAHYDRO-3,5-DIHYDROXY-, (2R-(2.ALPHA.,3.ALPHA.,10.BETA.))-, 2H,8H-Benzo[1,2-b:3,4-b?]dipyran-8-one, 2,10-bis(3,4-dihydroxyphenyl)-3,4,9,10-tetrahydro-3,5-dihydroxy-, (2R,3R,10S)-
Theoretical properties:
molecular_formula: C24H20O9
molecular_weight: 452.4 g/mol
exact_mass: 452.11073221 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 2
heavy_atom_count: 33
topological_polar_surface_area: 157 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CINCHONAIN IA is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cinchonain-Ib is a flavonolignan found in the bark of Trichilia catigua used as catuaba. A 2009 study revealed that Cinchonian-Ib derived from boiled Eriobotrya japonica leaves has a glucose-lowering effect in rats, and could possibly be used to manage diabetes mellitus in humans.
Compound: 4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
SMILES: O1C(c2cc(OC)c(O)cc2)C3COC(C3C1)c4cc(OC)c(O)cc4
InChIKey: HGXBRUKMWQGOIE-UHFFFAOYSA-N
Synonyms: 4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol, 4-(6-(4-Hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2-methoxyphenol, (+-)-Pinoresinol, RefChem:67585, 7452-03-1, 4,4'-(Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol), 4,4'-[Hexahydrofuro[3,4-c]furan-1,4-diyl]bis(2-methoxyphenol), 4263-88-1, NSC35444, (+/-)-PINORESINOL, DL-Pinoresinol, bmse010297, (+)-Pinoresinol [M+H]+, SCHEMBL122106, CHEMBL2252392, SCHEMBL29405774, SCHEMBL29929736, HMS3347E17, EAA26388, GDA44629, HAA45203, NCGC00488784-01, H1692, D91065, B0005-188759, (+)-Pinoresinol, 4,4'-((1S,3aR,4S,6aR)-Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol), 4-[6-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol, Phenol,4'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[2-methoxy-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-
Theoretical properties:
molecular_formula: C20H22O6
molecular_weight: 358.4 g/mol
exact_mass: 358.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 77.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An enantiomer of pinoresinol having (+)-(1<i>R</i>,3a<i>R</i>,4<i>S</i>,6a<i>R</i>)-configuration.
chembl: (+/-)-PINORESINOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pinoresinol is a tetrahydrofuran lignan found in Styrax sp., Forsythia suspensa, and in Forsythia koreana. It is also found in the caterpillar of the cabbage butterfly, Pieris rapae where it serves as a defence against ants.
In food, it is found in sesame seed, in Brassica vegetables and in olive oil.  Pinoresinol has also been found to be toxic to larvae of the milkweed bug Oncopeltus fasciatus and of the haematophagous insect Rhodnius prolixus, which is a vector of chagas disease.
Currently, pinoresinol is isolated from plants with low efficiency and low yield.
Compound: Eusiderin
SMILES: O1c2c(O[C@@H]([C@H]1c3cc(OC)c(OC)c(c3)OC)C)c(OC)cc(c2)CC=C
InChIKey: BVNKWNRETUIZFZ-XCLFUZPHSA-N
Synonyms: Eusiderin, DTXSID90464591, RefChem:139580, DTXCID20415410, (2R,3R)-5-methoxy-3-methyl-7-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine, 127420-50-2, CHEMBL4472700, SCHEMBL30267409, (2R,3R)-5-methoxy-3-methyl-7-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine, Q5414263
Theoretical properties:
molecular_formula: C22H26O6
molecular_weight: 386.4 g/mol
exact_mass: 386.17293854 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 55.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Eusiderin is a neolignan found in Virola sp and Aniba sp.