JAZL/ChemGist-CHON huggingface dataset:
Compound: Eupatolitin
SMILES: O=c1c(O)c(oc2c1c(O)c(OC)c(OC)c2)-c3cc(O)c(O)cc3
InChIKey: WYKWHSPRHPZRCR-UHFFFAOYSA-N
Synonyms: Eupatolitin, Eupatoletin, 29536-44-5, 9KB4QHZ4YG, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxychromen-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one, CHEBI:81340, 3,3',4',5-tetrahydroxy-6,7-dimethoxyflavone, DTXSID80183724, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-, FLAVONE, 3,3',4',5-TETRAHYDROXY-6,7-DIMETHOXY-, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-chromen-4-one, RefChem:139453, DTXCID20106215, UNII-9KB4QHZ4YG, 6-Methoxy-7-methylquercetin, orb1991631, SCHEMBL29143220, SCHEMBL31058466, HY-N10886, LMPK12112994, AKOS040735123, FS-7913, DA-53064, CS-0637328, 3,5,3',4'-tetrahydroxy-6,7-dimethoxyflavone, C17788, Q5409931
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: Eupatolitin is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 3' and 4' and methoxy groups at positions 6 and 7 respectively. It is a dimethoxyflavone, a member of flavonols and a tetrahydroxyflavone. It is functionally related to a flavone.
chebi: A tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 3' and 4' and methoxy groups at positions 6 and 7 respectively.
wikipedia: Eupatolitin is a chemical compound. It is an O-methylated flavonol, a type of flavonoid. Eupatolitin can be found in Brickellia veronicaefolia and in Ipomopsis aggregata.
Compound: Dibenzoylmorphine
SMILES: O=C(Oc1c2O[C@H]3[C@@H](OC(=O)c4ccccc4)C=C[C@@H]5[C@]63c2c(C[C@H]5N(C)CC6)cc1)c7ccccc7
InChIKey: TYRXZVFTBRIZFW-LTQSXOHQSA-N
Synonyms: Dibenzoylmorphine, SCHEMBL1556900, DTXSID401018228, 17-Methyl-5alpha,6alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dibenzoate, 7,8-didehydro-4,5-epoxy-17-methyl-(5alpha,6alpha)-morphinan-3,6-diol 3,6-dibenzoate
Theoretical properties:
molecular_formula: C31H27NO5
molecular_weight: 493.5 g/mol
exact_mass: 493.18892296 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 37
topological_polar_surface_area: 65.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dibenzoylmorphine is an opioid analogue that is a derivative of morphine. It was developed in the early 1900s after first having been synthesised in 1875 in the UK by the CR Alders Wright organisation at Bayer, along with various other esters of morphine. It was never used medically, instead being widely sold as one of the first "designer drugs" for around five years following the introduction of the first international restrictions on the sale of heroin in 1925. It is described as being virtually identical to heroin and morphine in its effects, and consequently was itself banned internationally in 1930 by the Health Committee of the League of Nations, in order to prevent its sale as an unscheduled alternative to diacetylmorphine. However, it still continues to occasionally be encountered as a result of home manufacture from morphine by drug users.
It is produced in the same fashion as other esters of morphine—treating morphine with an acid anhydride (or some acids or other relatives of acids like acetyl chloride) to get a mono-, di-, tri-, or tetra-ester.  Specifically, the original 1875 synthesis was effected by boiling morphine for 2 hours in benzoic anhydride at 130 °C, as was heroin made by using acetic anhydride.
Compound: SCHEMBL15822773
SMILES: O=C(OC1C=CC2C3N(C)CCC42C1Oc5c(OC(=O)C)ccc(c45)C3)CC
InChIKey: JDTRGWXTYWXUHP-UHFFFAOYSA-N
Synonyms: SCHEMBL15822773, SCHEMBL30789045
Theoretical properties:
molecular_formula: C22H25NO5
molecular_weight: 383.4 g/mol
exact_mass: 383.17327290 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 28
topological_polar_surface_area: 65.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: methyl (1R,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES: O=C(O[C@@H]1[C@H](C(=O)OC)[C@@H]2N(C)[C@H](C1)CC2)c3c(O)cccc3
InChIKey: PEISRHQJLATJPJ-MMMKDXCPSA-N
Synonyms: methyl (1R,2R,3S,5S)-3-(2-hydroxybenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate, 2'-hydroxy Cocaine, SCHEMBL20604700, PD043875, Q7404462
Theoretical properties:
molecular_formula: C17H21NO5
molecular_weight: 319.4 g/mol
exact_mass: 319.14197277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 76.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Vescalagin
SMILES: O=C1OC2C(OC(=O)c3c(c(O)c(O)c(c3)O)-c4c5C(OC2C6OC(=O)c7c(C6O)c(O)c(O)c(c7-c5c(O)c(O)c4O)O)=O)COC(c8c(-c9c1cc(O)c(c9O)O)c(O)c(O)c(O)c8)=O
InChIKey: UDYKDZHZAKSYCO-UHFFFAOYSA-N
Synonyms: Vescalagin, 36001-47-5, 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone, CE78QAZ4U2, NSC-297812, DTXSID401318501, 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo(27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39)hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone, RefChem:934010, DTXCID701748309, NSC297535, UNII-BZ58QSX2MQ, Vescalagin, (33beta)-, NSC297812, C41H26O26, NSC 297535, NSC 297812, Vescalagin (Castalagin), UNII-CE78QAZ4U2, CHEMBL607711, SCHEMBL12477174, SCHEMBL29370035, LBA00147, ZAA31200, Q5049581
Theoretical properties:
molecular_formula: C41H26O26
molecular_weight: 934.6 g/mol
exact_mass: 934.07123093 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 16
hydrogen_bond_acceptor_count: 26
rotatable_bond_count: 0
heavy_atom_count: 67
topological_polar_surface_area: 455 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 200 °C
Descriptions:
chembl: VESCALAGIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Castalagin is an ellagitannin, a type of hydrolyzable tannin, found in oak and chestnut wood and in the stem barks of Terminalia leiocarpa and Terminalia avicennoides.
Castalagin is the diastereomer of vescalagin in C-1 of the glycosidic chain. Castalagin/ vescalagin are the most abundant ellagitannins in white wine stored in oak barrels. During aging of wines, these two compounds were progressively extracted from the wood and were transformed into new derivatives by chemical reactions. Therefore, castalagin/ vescalagin and their derivatives contribute to the color and the taste of wines and spirits stored in oak barrels.
Compound: D-Glutamic acid,N-[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]-
SMILES: O=C(O)C(NC(C(=O)O)CCCNC(=N)N)CCC(=O)O
InChIKey: LMKYZBGVKHTLTN-UHFFFAOYSA-N
Synonyms: D-Glutamic acid,N-[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]-, 2-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid, C11H20N4O6, SCHEMBL7823704, LMKYZBGVKHTLTN-UHFFFAOYSA-N, MFCD00149589, AKOS030241204, DB-231572, Q12249107, 2-[(1-carboxy-4-guanidino-butyl)amino]pentanedioic acid
Theoretical properties:
molecular_formula: C11H20N4O6
molecular_weight: 304.30 g/mol
exact_mass: 304.13828437 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 21
topological_polar_surface_area: 188 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An amino acid opine resulting from the formal reductive condensation of the amino group of <small>L</small>-arginine with the keto group of 2-oxopentanedioic acid.
Compound: 1,3,8-Trihydroxy-9,10-anthracenedione
SMILES: O=C1c2c(O)cc(O)cc2C(=O)c3c1c(O)ccc3
InChIKey: VVEKCQAFOLKNKB-UHFFFAOYSA-N
Synonyms: 1,3,8-Trihydroxy-9,10-anthracenedione, RefChem:412802, 1,3,8-Trihydroxyanthraquinone, 52431-74-0, AQ 256, AQ-256, 9,10-Anthracenedione, 1,3,8-trihydroxy-, CZ3VFD7G4S, 1,6,8-trihydroxy-9,10-anthraquinone, 1,3,8-Trihydroxyanthracene-9,10-dione, Anthraquinone, 1,3,8-trihydroxy-, 1,3,8-tris(oxidanyl)anthracene-9,10-dione, QOI, UNII-CZ3VFD7G4S, SCHEMBL8199540, SCHEMBL29928697, DTXSID50498175, CHEBI:219507, VVEKCQAFOLKNKB-UHFFFAOYSA-N, AQ256, HY-100075, CS-0018053, Q4545666
Theoretical properties:
molecular_formula: C14H8O5
molecular_weight: 256.21 g/mol
exact_mass: 256.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: AQ-256 is a member of hydroxyanthraquinones.
Compound: Xanthopurpurin
SMILES: O=C1c2c(O)cc(O)cc2C(=O)c3c1cccc3
InChIKey: WPWWKBNOXTZDQJ-UHFFFAOYSA-N
Synonyms: Xanthopurpurin, 518-83-2, 1,3-Dihydroxyanthraquinone, Purpuro, 1,3-dihydroxyanthracene-9,10-dione, Purpuroxanthin, Purpuroxathin, Purpuroxathine, Xanthopurpin, 1,3-Dihydroxy-9,10-anthracenedione, PURPUROXANTHINE, 1,3-dihydroxy-9,10-anthraquinone, CCRIS 3523, Anthraquinone, 1,3-dihydroxy-, UNII-9RBB2G1GQB, 9RBB2G1GQB, BRN 1979394, XANTHOPURPURINE, C.I. 75340, CHEBI:37502, 4-08-00-03259 (Beilstein Handbook Reference), RefChem:25801, 9,10-Anthracenedione,1,3-dihydroxy-, 9,10-Anthracenedione, 1,3-dihydroxy-, 1,3-DIHYDROXY-9,10-DIHYDROANTHRACENE-9,10-DIONE, C14H8O4, MFCD00094973, Purpuro (Ligand 1), 9,10-Anthracenedione, 1,3-dihydroxy- (9CI), 1,3-Dihydroxy-Anthraquinone, CHEMBL372711, orb1297174, SCHEMBL1426707, DTXSID6075431, SCHEMBL29407313, GLXC-17927, HY-N7619, BDBM50400183, AKOS015963955, EBC-616609, DA-59800, MS-23397, SY381988, 1,3-Dihydroxy-9,10-anthracenedione, 9CI, CS-0134802, NS00014405, G12328, Q4545678, InChI=1/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16
Theoretical properties:
molecular_formula: C14H8O4
molecular_weight: 240.21 g/mol
exact_mass: 240.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 268 - 270 °C
Descriptions:
pubchem: Xanthopurpurin is a dihydroxyanthraquinone. It has a role as a metabolite.
chembl: XANTHOPURPURIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3-Dihydroxyanthraquinone, also called purpuroxanthin or xanthopurpurin, is an organic compound with formula C14H8O4 that occurs in the plant Rubia cordifolia (Indian madder).  It is one of ten dihydroxyanthraquinone isomers.  Its molecular structure can be viewed as being derived from anthraquinone by replacement of two hydrogen atoms (H) by hydroxyl groups (-OH).
Xanthopurpurin occurs in small amounts (as a glycoside) in the root of the common madder plant, Rubia tinctorum, together with alizarin, purpurin and other anthraquinone derivatives.
Compound: orb1991865
SMILES: O=C(OC)C12c3[nH]c4ccccc4c3CCN5C1C(CC(C2)C5)CC
InChIKey: NVVDQMVGALBDGE-UHFFFAOYSA-N
Synonyms: orb1991865, SCHEMBL18722965, AKOS040734887, NSC-127490, NCGC00385157-01
Theoretical properties:
molecular_formula: C21H26N2O2
molecular_weight: 338.4 g/mol
exact_mass: 338.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 45.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An ammonium ion derivative resulting from the protonation of the tertiary amino group of (−)-coronaridine.
Compound: Isovaline
SMILES: O=C(O)C(N)(CC)C
InChIKey: GCHPUFAZSONQIV-UHFFFAOYSA-N
Synonyms: Isovaline, 595-40-4, 2-Ethylalanine, alpha-Ethylalanine, DTXSID70974906, alpha-Amino-2-methylbutanoic acid, RefChem:792442, DTXCID10818355, 2-Amino-2-methylbutyric acid, 2-Amino-2-methylbutanoic acid, DL-Isovaline, 465-58-7, 595-39-1, 2-amino-2-methyl-butanoic acid, Isovaline, DL-, DL-2-Amino-2-methylbutyric acid, MFCD00272968, (Dl)-2-amino-2-methyl-butanoic acid, 2-Amino-2-methylbutanoate, JUL973T11C, Butyric acid, 2-amino-2-methyl-, Butanoic acid, 2-amino-2-methyl-, 2-Amino-2-methyl-butyric acid,rac, UNII-JUL973T11C, NSC-1019, MFCD00800497, Alanine, 2-ethyl-, N-DL-IsoVal-OH, ISOVALINE [MI], methyl aminoisobutyric acid, methyl-aminoisobutyric acid, C03571, 2-ammonio-2-methylbutanoate, SCHEMBL23348, 2-azaniumyl-2-methyl-butanoate, SCHEMBL3418271, DL-.ALPHA.-ETHYLALANINE, NSC1019, BBL020852, DL-2-Aminobutyric acid, 2-methyl-, SBB067751, STK893542, AKOS000186769, AKOS016053554, .alpha.-Amino-.alpha.-methylbutyric acid, AS-60071, SY047556, DB-047809, DB-051393, DB-053407, CS-0311817, EN300-65927, A820450, F386546, Q412994, DL-.ALPHA.-AMINO-.ALPHA.-METHYLBUTYRIC ACID, Z317024736, DL-alpha-Amino-alpha-methylbutyric acid; DL-alpha-Ethylalanine, 2-AMINO-2-METHYL-BUTYRIC ACID, RAC;2-AMINO-2-METHYLBUTYRIC ACID;ISOVALINE
Theoretical properties:
molecular_formula: C5H11NO2
molecular_weight: 117.15 g/mol
exact_mass: 117.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Isovaline is a rare amino acid found in the Murchison meteorite, which landed in Australia in 1969. The discovery of isovaline in the biosphere demonstrates an extraterrestrial origin of amino acids and has been linked to the homochirality of life on Earth, suggesting a role in the origin of life.
Isovaline is an isomer of the common amino acid valine, with the position of one methyl group shifted slightly (from position 3 to position 2). The structure of isovaline is also somewhat similar to the amino acids GABA and glycine, the chief inhibitory neurotransmitters in the mammalian central nervous system. Isovaline acts as an analgesic in mice by activating peripheral GABAB receptors. In a mouse model of osteoarthritis isovaline restored mobility, suggesting inhibition of nociception by isovaline in the synovial membrane of the mouse knee.
Isovaline does not cross the blood–brain barrier and does not enter into the brain or spinal cord.
Isovaline acts downstream to the cyclooxygenase system that NSAIDs inhibit, suggesting a means to avoid adverse effects such as irritation of the gastrointestinal system.
Compound: anisodine
SMILES: O=C(OC1CC2N(C)C(C1)C3C2O3)C(O)(c4ccccc4)CO
InChIKey: JEJREKXHLFEVHN-UHFFFAOYSA-N
Synonyms: anisodine, (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2,3-dihydroxy-2-phenylpropanoate, anisodine [M+H]+, J3.145.635E, SCHEMBL474045, CHEMBL4779850, Q2033359
Theoretical properties:
molecular_formula: C17H21NO5
molecular_weight: 319.4 g/mol
exact_mass: 319.14197277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 82.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ANISODINE HYDROBROMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Anisodine, also known as daturamine and α-hydroxyscopolamine, is an antispasmodic and anticholinergic drug used in the treatment of acute circulatory shock in China. It is a tropane alkaloid and is found naturally in plants of the family Solanaceae - notably Anisodus tanguticus (syn. Scopolia tangutica. Anisodine acts as a muscarinic acetylcholine receptor antagonist and α1-adrenergic receptor antagonist.
Compound: SCHEMBL335842
SMILES: O=C(OC1C(C2(CCC3C(C2C1)CC=C4C3(CCC(C4)O)C)C)C(C5NCC(C)CC5)C)C
InChIKey: ZVYUDNWAHWVPPN-UHFFFAOYSA-N
Synonyms: SCHEMBL335842
Theoretical properties:
molecular_formula: C29H47NO3
molecular_weight: 457.7 g/mol
exact_mass: 457.35559436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 33
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: L-Api
SMILES: O1C(O)[C@H](O)[C@@](C1)(O)CO
InChIKey: ASNHGEVAWNWCRQ-LJJLCWGRSA-N
Synonyms: L-Api, 3-C-(Hydroxymethyl)-D-Erythofuranose, SNFG:Api, Api (SNFG), RefChem:53283, GlyTouCan:G30093HX, G30093HX, 3-C-Hydroxymethyl-D-Erythrofuranose, 3-C-(Hydroxymethyl)-L-erythro-tetrofuranose, Api, Apiose, E59T26TCEC, L-Apiose, D-apiofuranose, (3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol, (3R,4R)-4-(hydroxymethyl)tetrahydrofuran-2,3,4-triol, D-Apiose (as Syrup), 3-C-(hydroxymethyl)-D-glycero-tetrofuranose, D-Apiose (~0.9 M in water), furanose D-apiose, 3-C-(Hydroxymethyl)-D-glycero-tetrose; 3-Hydroxymethyl-D-erythro-tetrose; Apiose, SCHEMBL209300, CHEBI:141215, AKOS006288012, C21040, Q66124746
Theoretical properties:
molecular_formula: C5H10O5
molecular_weight: 150.13 g/mol
exact_mass: 150.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": "D-apiofuranose is the furanose form of D-apiose.", "chebi": "The furanose form of <small>D</small>-apiose.", "chembl": null, "wikipedia": "An application programming interface (API) is a connection between computers or between computer programs. It is a type of software interface, offering a service to other pieces of software. A document or standard that describes how to build such a connection or interface is called an API specification. A computer system that meets this standard is said to implement or expose an API. The term API may refer either to the specification or to the implementation.\nIn contrast to a user interface, which connects a computer to a person, an application programming interface connects computers or pieces of software to each other. It is not intended to be used directly by a person (the end user) other than a computer programmer who is incorporating it into software. An API is often made up of different parts which act as tools or services that are available to the programmer. A program or a programmer that uses one of these parts is said to call that portion of the API. The calls that make up the API are also known as subroutines, methods, requests, or endpoints. An API specification defines these calls, meaning that it explains how to use or implement them.\nOne of the main purpose of APIs is to hide the internal details of how a system works, exposing only those parts a programmer will find useful and keeping them consistent even if the internal details later change. An API may be custom-built for a particular pair of systems, or it may be a shared standard allowing interoperability among many systems.\nThe term API is often used to refer to web APIs, which allow communication between computers that are joined by the internet. There are also APIs for programming languages, software libraries, computer operating systems, and computer hardware. APIs originated in the 1940s, though the term did not emerge until the 1960s and 70s.\n\n"}
Compound: Castalin
SMILES: O=C1OC(C(O)C2OC(c3c(-c4c1cc(O)c(c4O)O)c(O)c(O)c(O)c3-c5c(O)c(O)c(c6C(C2OC(=O)c56)O)O)=O)CO
InChIKey: PPUHUWSVCUJGTD-UHFFFAOYSA-N
Synonyms: Castalin, 19086-75-0, BA7JCC4U52, 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione, NSC 297536, NSC-297536, 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo(13.10.3.12,6.05,10.011,28.016,21)nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione, RefChem:123950, NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15.BETA.)-, 12H-8,17,21-(EPOXYETHANYLYLIDYNE)-4,7-METHANO-5H-DIBENZO(H,O)(1,6)DIOXACYCLOHEPTADECIN-5,12,23-TRIONE, 7,8,9,10-TETRAHYDRO-1,2,3,9,14,15,16,18,19,20,25-UNDECAHYDROXY-10-(HYDROXYMETHYL)-, NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15BETA)-, NSC297536, UNII-BA7JCC4U52, orb1991319, SCHEMBL12478165, SCHEMBL29366689, DTXSID901029284, UAA08675, AKOS040735472, Q5049587
Theoretical properties:
molecular_formula: C27H20O18
molecular_weight: 632.4 g/mol
exact_mass: 632.06496378 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 1
heavy_atom_count: 45
topological_polar_surface_area: 322 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Castalin is an ellagitannin. It can be found in oak wood and in Melaleuca quinquenervia leaves.
Compound: Rufigallol
SMILES: O=C1c2c(O)c(O)c(O)cc2C(=O)c3c1cc(O)c(c3O)O
InChIKey: NEIMTOOWBACOHT-UHFFFAOYSA-N
Synonyms: Rufigallol, 82-12-2, rufigallic acid, 1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione, 9,10-Anthracenedione, 1,2,3,5,6,7-hexahydroxy-, 1,2,3,5,6,7-Hexahydroxy-9,10-anthraquinone, 1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione, S977046N6I, DTXSID1075359, CHEBI:37500, C.I. 58600, RefChem:180287, DTXCID8048238, 1,2,3,5,6,7-hexahydroxyanthraquinone, Rufigallussaure, UNII-S977046N6I, RUFIGALLOL [MI], AI3-00865, CHEMBL58972, orb1741524, SCHEMBL1230309, SCHEMBL29665051, SCHEMBL31017308, AKOS000277486, TS-08457, HY-121556, CS-0082737, Q3531502
Theoretical properties:
molecular_formula: C14H8O8
molecular_weight: 304.21 g/mol
exact_mass: 304.02191721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 156 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rufigallol is a hexahydroxyanthraquinone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Rufigallol or 1,2,3,5,6,7-hexahydroxy-9,10-anthraquinone is an organic compound with formula C14O8H8.  It one of several hydroxyanthraquinones.  It occurs naturally being derived from gallic acid.
The compound is soluble in dioxane, from which it crystallizes as red needles that sublime without melting at 365 °C. It can be obtained by treating gallic acid with concentrated sulfuric acid and then with sodium hydroxide.  It is prepared by acid-catalyzed condensation of a pair of gallic acid molecules.
Rufigallol is particularly toxic to the malarial parasite Plasmodium falciparum and has a synergistic effect in combination with the antimalarial drug exifone, which has structural similarities to rufigallol.
Rufigallol forms a crimson-colored complex with beryllium, aluminium, thorium, zirconium and hafnium, and this reaction has been used for the spot and spectrophotometric determination of beryllium in low concentrations.