JAZL/ChemGist-CHON huggingface dataset:
Compound: Xylosan
SMILES: O1[C@H]2OC[C@@H]1[C@H](O)[C@H]2O
InChIKey: OYJJPEGOLXZHDM-KKQCNMDGSA-N
Synonyms: Xylosan, 51246-91-4, 1,5-Anhydro-beta-D-xylofuranose, 35V9MT8B2C, DTXSID401030107, RefChem:1053409, DTXCID001515222, 1,5-Anhydroarabinofuranose, (1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol, 51246-94-7, 1,5-Aafr, (1R,4R,5R,6R)-2,7-Dioxabicyclo(2.2.1)heptane-5,6-diol, 1,5-Anhydro-beta-L-arabinofuranose, UNII-35V9MT8B2C, SCHEMBL28514463, 1,5-Anhydro-|A-D-xylofuranose, 1,4-anhydro-alpha-d-xylopyranose, beta-D-Xylofuranose, 1,5-anhydro-, MFCD28122838, beta-L-Arabinofuranose, 1,5-anhydro-, 1,5-Anhydro-beta-D-xylofuranose, Min., 1,5-ANHYDRO-.BETA.-D-XYLOFURANOSE, DB-250080, 1,4-ANHYDRO-.ALPHA.-D-XYLOPYRANOSE, .BETA.-D-XYLOFURANOSE, 1,5-ANHYDRO-, Q8045524, 2,7-Dioxabicyclo(2.2.1)heptane, beta-D-xylofuranose deriv.
Theoretical properties:
molecular_formula: C5H8O4
molecular_weight: 132.11 g/mol
exact_mass: 132.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Xylosan (1,4-anhydro-α-D-xylopyranose) is a molecule produced during pyrolysis of the hemicellulose found in wood. Xylosan is the dehydrated product of the 5-carbon xylose sugar monomer, a major component of hemicellulose.
Compound: 6-(2-Aminopropyl)indole
SMILES: [nH]1c2c(ccc(c2)CC(N)C)cc1
InChIKey: QCFIFKAOUKPFPU-UHFFFAOYSA-N
Synonyms: 6-(2-Aminopropyl)indole, 6-Aminopropylindole, (2-(1H-Indol-6-yl)-1-methylethyl)amine, [2-(1H-Indol-6-yl)-1-methylethyl]amine, 27230C15B7, UNII-27230C15B7, INDOLE, 6-(2-AMINOPROPYL)-, 1H-Indole-6-ethanamine, alpha-methyl-, 1H-INDOLE-6-ETHANAMINE, .ALPHA.-METHYL-, RefChem:103993, 6-API, UNII-M7C77J017A, 21005-63-0, 1-(1H-indol-6-yl)propan-2-amine, 6-IT, 6-(2'-amino-propyl) indole, SCHEMBL4501771, DTXSID501030112, alpha-methyl-1H-indole-6-ethanamine, MFCD08453197, AKOS006290701, PD019451, HY-172028, NS00017626, Q4641521
Theoretical properties:
molecular_formula: C11H14N2
molecular_weight: 174.24 g/mol
exact_mass: 174.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 41.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 6-(2-Aminopropyl)indole (6-API, 6-IT) is an indole derivative which was first identified being sold on the designer drug market by a laboratory in the Czech Republic in July 2016.
Alexander Shulgin says in his book TiHKAL "From the normal 3-position to the 2, the 4, the 5, the 6 or the 7-positions. All five alpha-methyltryptamine isomers are known, but only one is known to be active in man as a CNS active material. This is the 5-isomer, 5-(2-aminopropyl)indole or 5-IT"[1].
Compound: DINITROMETHANE
SMILES: O=[N+]([O-])C[N+](=O)[O-]
InChIKey: WINNISSSXBRWMA-UHFFFAOYSA-N
Synonyms: DINITROMETHANE, 625-76-3, DTXSID50211548, RefChem:1083740, DTXCID80134039, Methane, dinitro-, Dinitromethane [Forbidden], dinitro-methane, SCHEMBL2557496, SCHEMBL2834719, SCHEMBL8967528, WINNISSSXBRWMA-UHFFFAOYSA-, Q1226509, InChI=1/CH2N2O4/c4-2(5)1-3(6)7/h1H2
Theoretical properties:
molecular_formula: CH2N2O4
molecular_weight: 106.04 g/mol
exact_mass: 106.00145655 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 91.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dinitromethane is an organic compound with the chemical formula CH2(NO2)2. Purified dinitromethane is a colorless liquid with a weak pleasant odor. It is relatively stable at room temperature and can be safely stored for months at 0 °C.
Compound: 2-(1-carboxyethylamino)-5-(diaminomethylideneamino)pentanoic acid
SMILES: O=C(O)C(NC(C(=O)O)C)CCCNC(=N)N
InChIKey: IMXSCCDUAFEIOE-UHFFFAOYSA-N
Synonyms: 2-(1-carboxyethylamino)-5-(diaminomethylideneamino)pentanoic acid, 5-(amidinoamino)-2-[(carboxyethyl)amino]pentanoic acid, (+)-Octopine, SCHEMBL638492, SCHEMBL1736049, CHEBI:182149, NSC367090, AKOS015893948, NSC-367090, ST51006713, Q2013941
Theoretical properties:
molecular_formula: C9H18N4O4
molecular_weight: 246.26 g/mol
exact_mass: 246.13280507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 17
topological_polar_surface_area: 151 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-(Amidinoamino)-2-[(carboxyethyl)amino]pentanoic acid is an alanine derivative.
Compound: BUPICOMIDE
SMILES: O=C(N)c1ncc(CCCC)cc1
InChIKey: VKSPIPWLHGKJQO-UHFFFAOYSA-N
Synonyms: BUPICOMIDE, 22632-06-0, Bupicomida, 5-n-Butylpicolinamide, Sch 10595, Sch-10595, Bupicomidum, NSC-329138, 0X3H76N0HY, DTXSID80177168, bupicamide, RefChem:570495, DTXCID0099659, 245-143-1, 5-butylpyridine-2-carboxamide, 5-Butylpicolinamide, Picolinamide, 5-butyl-, 2-Pyridinecarboxamide, 5-butyl-, NSC329138, Bupicomide [USAN:INN], Bupicomidum [INN-Latin], Bupicomida [INN-Spanish], UNII-0X3H76N0HY, 5-Butyl-2-pyridinecaroxamide, 5-Butyl-2-pyridinecarboxamide, EINECS 245-143-1, NSC 329138, BUPICOMIDE [INN], Bupicomide (USAN/INN), BUPICOMIDE [USAN], SCHEMBL125601, orb1698010, 2-Pyridinecarboxamide,5-butyl-, CHEMBL2106646, CHEBI:144424, VKSPIPWLHGKJQO-UHFFFAOYSA-N, GLXC-06495, XAA63206, EBC-12692, MFCD00865843, AKOS006273427, AS-16837, DS-013696, HY-119862, NS00027235, D03178, EN300-261535, Q4998025, BRD-K51700582-001-01-2, Z1198155439
Theoretical properties:
molecular_formula: C10H14N2O
molecular_weight: 178.23 g/mol
exact_mass: 178.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 56 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bupicomide is a phosphoramide and an organothiophosphorus compound.
chembl: BUPICOMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bupicomide is a chemical compound created and manufactured by Lanospharma Laboratories Company, Ltd. It is used experimentally as a beta blocker and clinically as a strong vasodilator with the noted side effects of reduced systolic, diastolic and mean arterial pressure.
SMILES: [o+]1c(c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)COC(=O)/C=C/c3ccc(O)cc3)cc4c1cc(O)cc4O)-c5cc(O)c(O)c(c5)O
InChIKey: DHTPVCYNNWQRMN-LHRGPQAGSA-O
Theoretical properties:
Physical properties:
Descriptions:
chebi: An anthocyanin cation that is delphinidin substituted at position 3 by a 6-<em>O</em>-(<em>cis</em>-4 coumaryl)-β-<small>D</small>-glucosyl residue
Compound: Phenopicolinic acid
SMILES: O=C(O)c1ncc(Cc2ccc(O)cc2)cc1
InChIKey: SJBFZHNCSGBLEK-UHFFFAOYSA-N
Synonyms: Phenopicolinic acid, 5-[(4-hydroxyphenyl)methyl]pyridine-2-carboxylic acid, BRN 0478935, BQT8GD5527, 2-Pyridinecarboxylic acid, 5-((4-hydroxyphenyl)methyl)-, 5-((4-Hydroxyphenyl)methyl)-2-pyridinecarboxylic acid, 5-[(4-Hydroxyphenyl)methyl]-2-pyridinecarboxylic acid, DTXSID00204687, 5-22-05-00314 (Beilstein Handbook Reference), 2-Pyridinecarboxylic acid, 5-[(4-hydroxyphenyl)methyl]-, 5-((4-Hydroxyphenyl)methyl)pyridine-2-carboxylate, 5-[(4-Hydroxyphenyl)methyl]pyridine-2-carboxylate, 5-((4-hydroxyphenyl)methyl)pyridine-2-carboxylic acid, Phenopicolinate, RefChem:172888, DTXCID30127178, 5-(4-Hydroxybenzyl)picolinic acid, 56153-30-1, CHEMBL4764135, UNII-BQT8GD5527, SCHEMBL6651827, CHEBI:223967, SJBFZHNCSGBLEK-UHFFFAOYSA-N, 5-(4-hydroxybenzyl)-picolinic acid, BDBM50548688, Q7181395
Theoretical properties:
molecular_formula: C13H11NO3
molecular_weight: 229.23 g/mol
exact_mass: 229.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 70.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phenopicolinic acid is a pyrimidinecarboxylic acid.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenopicolinic acid is a dopamine beta hydroxylase inhibitor.
Compound: Butinoline
SMILES: OC(C#CCN1CCCC1)(c2ccccc2)c3ccccc3
InChIKey: LWPXJPFOEPMIRG-UHFFFAOYSA-N
Synonyms: Butinoline, 968-63-8, Butinolina, Butinolinum, DTXSID3046295, G216926E9T, DTXCID1026295, alpha-Phenyl-alpha-[3-(1-pyrrolidinyl)-1-propyn-1-yl]benzenemethanol, alpha-Phenyl-alpha-(3-(1-pyrrolidinyl)-1-propyn-1-yl)benzenemethanol, RefChem:1076554, 1,1-diphenyl-4-(pyrrolidin-1-yl)but-2-yn-1-ol, Butinoline [INN], 1,1-Diphenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol, 1,1-diphenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol, 2-Butyn-1-ol, 1,1-diphenyl-4-(1-pyrrolidinyl)-, 1,1-Diphenyl-4-pyrrolidino-1'-yl but-2-yn-1-ol, NCGC00160677-01, Butinolinum [INN-Latin], Butinolina [INN-Spanish], CAS-968-63-8, 1,1-diphenyl-4-pyrrolidinylbut-2-yn-1-ol, BRN 1388528, Butinolin, UNII-G216926E9T, 54118-66-0, Cambridge id 6736893, BUTINOLINE [WHO-DD], Oprea1_030856, Oprea1_711537, 5-20-01-00255 (Beilstein Handbook Reference), MLS000876832, SCHEMBL152033, orb1709067, CHEMBL1442660, CHEBI:135213, LWPXJPFOEPMIRG-UHFFFAOYSA-N, HMS2966E14, Tox21_111980, Benzenemethanol, alpha-phenyl-alpha-(3-(1-pyrrolidinyl)-1-propynyl)-, MFCD00865199, SBB001840, STK183812, AKOS000574607, Tox21_111980_1, HY-W276446, NCGC00160677-02, alpha-Phenyl-alpha-[3-(1-pyrrolidinyl)-1-propynyl]benzenemethanol; 1,1-Diphenyl-4-(1-pyrrolidinyl)-2-butyn-1-ol; Azulone, DA-69372, SMR000673582, ST4062414, CS-0321601, EU-0052764, NS00006813, 1,1-diphenyl-4-pyrrolidin-1-yl-but-2-yn-1-ol, AB00117777-01, SR-01000532456, Q5002527, SR-01000532456-1, Benzenemethanol, .alpha.-phenyl-.alpha.-(3-(1-pyrrolidinyl)-1-propynyl)-
Theoretical properties:
molecular_formula: C20H21NO
molecular_weight: 291.4 g/mol
exact_mass: 291.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Butinoline is a diarylmethane.
chembl: BUTINOLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Butinoline (Azulone) is an anticholinergic drug used as an antispasmodic.
Compound: Petunidin 3-galactoside
SMILES: [o+]1c(c(OC2OC(C(O)C(C2O)O)CO)cc3c1cc(O)cc3O)-c4cc(OC)c(O)c(c4)O
InChIKey: CCQDWIRWKWIUKK-UHFFFAOYSA-O
Synonyms: Petunidin 3-galactoside, 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Petunidin-3-o-galactoside, 6CZ3BJ31ZH, 2-(2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, RefChem:172172, 28500-02-9, UNII-6CZ3BJ31ZH, 1-Benzopyrylium,2-(3,4-dihydroxy-5-methoxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-, SCHEMBL30901362, CHEBI:192951, Petunidin 3-O-beta-D-galactopyranoside
Theoretical properties:
molecular_formula: C22H23O12+
molecular_weight: 479.4 g/mol
exact_mass: 479.11895116 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 5
heavy_atom_count: 34
topological_polar_surface_area: 191 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Petunidin 3-galactoside is an anthocyanidin glycoside.
wikipedia: Petunidin (Pt), like Europinidin and Malvidin, is derived from Delphinidin and is an O-methylated anthocyanidin of the 3-hydroxy type. It is a natural organic compound, a dark-red or purple water-soluble pigment found in many red berries including chokeberries (Aronia sp), Saskatoon berries (Amelanchier alnifolia) or different species of grape (for instance Vitis vinifera, or muscadine, Vitis rotundifolia), and also part of the pigments responsible for the petal colors in many flowers. This pigment gives the Indigo Rose tomatoes the majority of their deep purple color when the fruits are exposed to sunlight. The name of the molecule itself is derived from the word Petunia.
Compound: RefChem:1093106
SMILES: [o+]1c(c(OC2OC(C(O)C(C2O)O)CO)cc3c1cc(O)cc3O)-c4cc(OC)c(O)cc4
InChIKey: ZZWPMFROUHHAKY-UHFFFAOYSA-O
Synonyms: RefChem:1093106, Npc3206, Peonidin 3-Glucoside Chloride, Peonidin-3-glucoside (M10), SCHEMBL29816458, BDBM108035
Theoretical properties:
molecular_formula: C22H23O11+
molecular_weight: 463.4 g/mol
exact_mass: 463.12403655 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 33
topological_polar_surface_area: 170 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-<em>O</em>-β-<small>D</small>-glucoside. It is the major microspecies at pH 7.3.
SMILES: O1c2c(c(cc(c2)O)/C=C/c3ccc(O)cc3)[C@@H]([C@H]1c4ccc(O)cc4)c5c6c(O[C@H]([C@@H]6c7cc(O)cc(c7)O)c8ccc(O)cc8)cc(c5)O
InChIKey: RKFYYCKIHVEWHX-YOBICRQBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol.
SMILES: O1c2c(c(c3[C@@H](c4cc(O)cc(c4)O)[C@@H](Oc3c2)c5ccc(O)cc5)/C=C/c6ccc(O)cc6)[C@@H]([C@H]1c7ccc(O)cc7)c8c9c(O[C@H]([C@@H]9c%10cc(O)cc(c%10)O)c%11ccc(O)cc%11)ccc8
InChIKey: AZTITUGYPXKUCV-CGOOCLRTSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O[C@@H]1[C@H]([C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](/C=C(/[C@@H](C(C)C)C)\C)C)CC4)(C)CC3)CC2)(C)CC1)C
InChIKey: LPFIPZJIWTZLEY-DAABMGJCSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Guaiol
SMILES: OC([C@H]1CC2=C(CC[C@@H]2C)[C@H](CC1)C)(C)C
InChIKey: TWVJWDMOZJXUID-SDDRHHMPSA-N
Synonyms: Guaiol, 489-86-1, (-)-Guaiol, Champacol, Guaiac alcohol, Champaca camphor, Guai-1(5)-en-11-ol, 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol, I7WP008A91, NSC-19941, CHEBI:5552, DTXSID40883399, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-, (3S,5R,8S)-, 2-((3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol, [3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol, (3S-(3alpha,5alpha,8alpha))-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol, RefChem:38003, DTXCID901022933, 207-702-8, 277-198-2, GUAIOL(-), MFCD00043336, NSC19941, 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, (3S,5R,8S)-, Champacol; Guaiac alcohol, UNII-I7WP008A91, EINECS 207-702-8, NSC 19941, (?)-Guaiol, Spectrum3_001870, GUAIOL [MI], (-)-Guaiol, 97%, BSPBio_003320, SCHEMBL114056, SPECTRUM1800009, CHEMBL226915, orb3142031, KBio3_002822, (-)-Guaiol, analytical standard, TWVJWDMOZJXUID-SDDRHHMPSA-N, HY-N3980, AKOS040760436, Guaiol 100 microg/mL in Acetonitrile, CCG-208248, EBC-618525, LMPR0103410007, (3R,6S,10S)-6,10,alpha,alpha-Tetramethylbicyclo[5.3.0]dec-1(7)-ene-3-methanol, 2-((3S,8S)-1,2,3,4,5,6,7,8-Octahydro-3,8-dimethylazulen-5-yl)propan-2-ol, NCGC00178142-01, FG183655, MS-23248, CS-0024560, NS00114035, C09676, E88593, SR-05000002468, Q5613321, SR-05000002468-1, 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydro-azulen-5-yl)-propan-2-ol, (3S,5R,8S)-1,2,3,4,5,6,7,8-OCTAHYDRO-.ALPHA.,.ALPHA.3,8-TETRAMETHYL-5-AZULENEMETHANOL, 5-Azulenemethanol,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetramethyl-, [3S-(3.alpha.,5.alpha.,8.alpha.)]-
Theoretical properties:
molecular_formula: C15H26O
molecular_weight: 222.37 g/mol
exact_mass: 222.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Guaiol is a guaiane sesquiterpenoid.
chembl: GUAIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Guaiol or champacol is an organic compound, a sesquiterpenoid alcohol found in several plants, especially in the oil of guaiacum and cypress pine. It is a crystalline solid that melts at 92 °C. Guaiol is one of many terpenes found in Cannabis flowers and it has been associated with a decrease in anxiolytic activity.
Compound: Ampelopsin B
SMILES: O1c2c3c(cc(c2)O)C[C@@H](c4ccc(O)cc4)c5c([C@@H]3[C@H]1c6ccc(O)cc6)cc(O)cc5O
InChIKey: JJCVXDDMIRXVJA-YNOBPPCASA-N
Synonyms: Ampelopsin B, Ampelopsin B, (+)-, BX77KJ8J5L, 130518-19-3, CHEBI:76191, DTXSID80415734, Benzo(6,7)cyclohepta(1,2,3-cd)benzofuran-4,8,10-triol, 1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)-, (1S,7S,11bS)-, (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol, (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo(8.6.1.02,7.014,17)heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol, RefChem:1078803, DTXCID10366583, (+)-Ampelopsin B, UNII-BX77KJ8J5L, (1S,7S,11bS)-1,7-bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulene-4,8,10-triol, Benzo(6,7)cyclohepta(1,2,3-cd)benzofuran-4,8,10-triol, 1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)-, (1alpha,7alpha,11balpha)-(+)-, Ampelopsin B, (+/-)-, Z89M9F5NWE, SCHEMBL29628006, Q4748113, 1840957-65-4, BENZO(6,7)CYCLOHEPTA(1,2,3-CD)BENZOFURAN-4,8,10-TRIOL, 1,6,7,11B-TETRAHYDRO-1,7-BIS(4-HYDROXYPHENYL)-, (1.ALPHA.,7.ALPHA.,11B.ALPHA.)-(+)-, BENZO(6,7)CYCLOHEPTA(1,2,3-CD)BENZOFURAN-4,8,10-TRIOL, 1,6,7,11B-TETRAHYDRO-1,7-BIS(4-HYDROXYPHENYL)-, (1.ALPHA.,7.ALPHA.,11B.ALPHA.)-(+/-)-
Theoretical properties:
molecular_formula: C28H22O6
molecular_weight: 454.5 g/mol
exact_mass: 454.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 34
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ampelopsin B is a heterotetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is a polyphenol, a stilbenoid and an organic heterotetracyclic compound. It is functionally related to a resveratrol.
chebi: A heterotetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol.
wikipedia: Ampelopsin B is a stilbenoid dimer found in Ampelopsis glandulosa var. hancei (formerly Ampelopsis brevipedunculata var. hancei).
Compound: alpha-Cadinol
SMILES: O[C@]1([C@H]2[C@@H](C=C(C)CC2)[C@H](C(C)C)CC1)C
InChIKey: LHYHMMRYTDARSZ-BYNSBNAKSA-N
Synonyms: alpha-Cadinol, 481-34-5, l-alpha-Cadinol, (-)-alpha-Cadinol, DC0YJ4816P, alpha-Cadinol, (-)-, (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol, CHEBI:132905, DTXSID701017679, RefChem:915493, DTXCID601475858, a-Cadinol, UNII-DC0YJ4816P, l-.alpha.-Cadinol, (-)-.alpha.-Cadinol, (1R,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol, (1R,4S,4aR,8aR)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol, trans-Cadinol, .alpha.-Cadinol, Pilgerol, alpha-cardinol, 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4S,4aR,8aR)-, (E)-alpha-cadinol, (Z)-alpha-cadinol, CADINOL, ALPHA-, CHEMBL486795, orb2564017, SCHEMBL4276031, 4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenol, .ALPHA.-CADINOL, (-)-, HY-N12805, CS-1050967, NS00093939, G89229, Q4734900, (1R-(1.ALPHA.,4.BETA.,4A.BETA.,8A.ALPHA.))-, 1-NAPHTHALENOL, 1,2,3,4,4A,7,8,8A-OCTAHYDRO-1,6-DIMETHYL-4-(1-METHYLETHYL)-,, (1R,4S,4AR,8AR)-1,2,3,4,4A,7,8,8A-OCTAHYDRO-1,6-DIMETHYL-4-(1-METHYLETHYL)-1-NAPHTHALENOL
Theoretical properties:
molecular_formula: C15H26O
molecular_weight: 222.37 g/mol
exact_mass: 222.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 302.00 to 304.00 °C. @ 760.00 mm Hg
melting_point: 74.5 - 75 °C
Descriptions:
pubchem: Alpha-cadinol is a member of octahydronaphthalenes, a cadinane sesquiterpenoid, a tertiary alcohol and a carbobicyclic compound. It has a role as a fungicide, a volatile oil component and a plant metabolite.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Cadinol or 10α-hydroxy-4-cadinene is an organic compound, a sesquiterpenoid alcohol.
Compound: (3S,3aR,6R,6aR)-6-(acetyloxy)-2,5-dioxo-hexahydrofuro[3,2-b]furan-3-yl acetate
SMILES: O=C1O[C@H]2[C@@H](OC(=O)C)C(=O)O[C@H]2[C@@H]1OC(=O)C
InChIKey: ZOZKYEHVNDEUCO-XUTVFYLZSA-N
Synonyms: (3S,3aR,6R,6aR)-6-(acetyloxy)-2,5-dioxo-hexahydrofuro[3,2-b]furan-3-yl acetate, NCGC00183831-01, SCHEMBL8852, CHEMBL3182278, Tox21_113332, CAS-642-83-1, (3R,3aR,6S,6aR)-2,5-Dioxohexahydrofuro[3,2-b]furan-3,6-diyl diacetate
Theoretical properties:
molecular_formula: C10H10O8
molecular_weight: 258.18 g/mol
exact_mass: 258.03756727 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 105 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.