JAZL/ChemGist-CHON huggingface dataset:
Compound: THUNBERGINOL C
SMILES: O=C1OC(c2ccc(O)cc2)Cc3c1c(O)cc(O)c3
InChIKey: WMAITHDYVBQITD-UHFFFAOYSA-N
Synonyms: THUNBERGINOL C, 6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one, X3P5X86ZBF, DTXSID00438304, Tracylglycerol(54:6), 3,4-Dihydro-6,8-dihydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(4-hydroxyphenyl)-, Tracylglycerol(14:0/20:2/20:4), Tracylglycerol(14:0/20:2n6/20:4), Tracylglycerol(14:0/20:2w6/20:4), TAG(14:0/20:2n6/20:4), TAG(14:0/20:2w6/20:4), TG(14:0/20:2n6/20:4), TG(14:0/20:2w6/20:4), TAG(14:0/20:2/20:4), TG(14:0/20:2/20:4), RefChem:189823, DTXCID60389126, Triacylglycerol(14:0/20:2/20:4), Triacylglycerol(14:0/20:2n6/20:4n6), Tag(14:0/20:2n6/20:4n6), Triacylglycerol(14:0/20:2W6/20:4W6), Tag(14:0/20:2W6/20:4W6), TG(14:0/20:2n6/20:4n6), TG(14:0/20:2W6/20:4W6), Tag(14:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)), Triacylglycerol(14:0/20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)), 1H-2-BENZOPYRAN-1-ONE, 3,4-DIHYDRO-6,8-DIHYDROXY-3-(4-HYDROXYPHENYL)-, (+-)-, 1-Myristoyl-2-eicosadienoyl-3-arachidonoyl-glycerol, 1-Tetradecanoyl-2-(11Z,14Z-eicosadienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol, TAG(54:6), TG(14:0/20:2n6/20:4(5Z,8Z,11Z,14Z)), Triacylglycerol(54:6), 147517-06-4, 6,8-dihydroxy-3-(4-hydroxyphenyl)isochroman-1-one, Thunbergil C, 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(4-hydroxyphenyl)-, (+/-)-, UNII-X3P5X86ZBF, CHEMBL69267, orb1685038, SCHEMBL23067798, HY-N1151, XFA51706, 6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one, AKOS032948792, DA-58552, FS-10392, CS-0016441, Q7798880, NCGC00385856-01!6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
Theoretical properties:
molecular_formula: C15H12O5
molecular_weight: 272.25 g/mol
exact_mass: 272.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Thunberginol C is a dihydroisocoumarin found in Hydrangeae Dulcis Folium, the processed leaves of Hydrangea macrophylla var. thunbergii.
Compound: Thunberginol D
SMILES: O=C1OC(c2cc(O)c(O)cc2)Cc3c1c(O)cc(O)c3
InChIKey: NNFSGOSBNORREV-UHFFFAOYSA-N
Synonyms: Thunberginol D, 147517-07-5, JJX5KK3ZKU, 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydroisochromen-1-one, DTXSID50933137, 3-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-6,8-DIHYDROXY-1H-2-BENZOPYRAN-1-ONE, RefChem:189824, DTXCID201361809, UNII-JJX5KK3ZKU, CHEMBL71702, 3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-1H-2-benzopyran-1-one, Q7798881, 1H-2-BENZOPYRAN-1-ONE, 3-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-6,8-DIHYDROXY-, 1H-2-BENZOPYRAN-1-ONE, 3-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-6,8-DIHYDROXY-, (+/-)-
Theoretical properties:
molecular_formula: C15H12O6
molecular_weight: 288.25 g/mol
exact_mass: 288.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Thunberginol D is a dihydroisocoumarin found in Hydrangeae Dulcis Folium, the processed leaves of Hydrangea macrophylla var. thunbergii.
Compound: SCHEMBL23699014
SMILES: O=C1OC(c2cc(O)c(OC)cc2)Cc3c1c(O)cc(O)c3
InChIKey: MZKMQBPFGDJUFV-UHFFFAOYSA-N
Synonyms: SCHEMBL23699014, HMS3328P19
Theoretical properties:
molecular_formula: C16H14O6
molecular_weight: 302.28 g/mol
exact_mass: 302.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1O/C(=C/c2cc(O)c(O)cc2)/c3c1c(O)ccc3
InChIKey: CFXQRFYFWXTZOJ-NTUHNPAUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An isobenzofuranone that is 2-benzofuran-1(3<em>H</em>)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of  <em>Scorzonera judaica</em>.
Compound: Thunberginol G
SMILES: O=C1OC(c2cc(O)c(O)cc2)Cc3c1c(O)ccc3
InChIKey: RQDGXYMBVTZQNF-UHFFFAOYSA-N
Synonyms: Thunberginol G, 80394-88-3, (+/-)-Thunberginol G, M9D65AW7XT, UNII-M9D65AW7XT, 3-(3,4-Dihydroxyphenyl)-3,4-dihydro-8-hydroxy-1H-2-benzopyran-1-one, 1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-3,4-dihydro-8-hydroxy-, 1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-3,4-dihydro-8-hydroxy-, (+/-)-, CHEMBL69207, SCHEMBL29405546, SCHEMBL29929071, DTXSID70439707, 3-(3,4-dihydroxyphenyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one, Q7798886
Theoretical properties:
molecular_formula: C15H12O5
molecular_weight: 272.25 g/mol
exact_mass: 272.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Thunberginol G is a dihydroisocoumarin found in Hydrangeae Dulcis Folium, the processed leaves of Hydrangea macrophylla var. thunbergii.
Compound: (2R,3S,4S,4aR,10bS)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one
SMILES: O=C1O[C@H]2[C@@H](O[C@H](CO)[C@H]([C@@H]2O)O)c3c1cc(O)c(c3O)O
InChIKey: GDYGAIKPBLFCKR-OIPGZRGRSA-N
Synonyms: (2R,3S,4S,4aR,10bS)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one, Norbergenin?, DEMETHYLBERGENIN, orb1298406, CHEMBL3823447, HMS6018B12, EX-A5118, HY-N9447, AKOS040759641, EBC-615739, MS-24600, CS-0173323, G13677, (2R,3S,4S,4AR,10BS)-3,4,4A,10B-TETRAHYDRO-3,4,8,9,10-PENTAHYDROXY-2-(HYDROXYMETHYL)PYRANO(3,2-C)(2)BENZOPYRAN-6(2H)-ONE, (2S,4R,5S,6S,7R)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0,2,7]tetradeca-1(10),11,13-trien-9-one, PYRANO(3,2-C)(2)BENZOPYRAN-6(2H)-ONE, 3,4,4A,10B-TETRAHYDRO-3,4,8,9,10-PENTAHYDROXY-2-(HYDROXYMETHYL)-, (2R,3S,4S,4AR,10BS)-, PYRANO(3,2-C)(2)BENZOPYRAN-6(2H)-ONE, 3,4,4A,10B-TETRAHYDRO-3,4,8,9,10-PENTAHYDROXY-2-(HYDROXYMETHYL)-, (2R-(2.ALPHA.,3.BETA.,4.ALPHA.,4A.ALPHA.,10B.BETA.))-
Theoretical properties:
molecular_formula: C13H14O9
molecular_weight: 314.24 g/mol
exact_mass: 314.06378202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 157 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=c1oc2c(O)c(O)cc3c2c4c1cc(Oc5c(O)c(O)c(O)cc5C(=O)O)c(c4oc3=O)O
InChIKey: BPAOAXAAABIQKR-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: SCHEMBL29777341
SMILES: O=C(O)c1c(Oc2c(O)cc(-c3c(C(=O)O)cc(O)c(c3)O)c(c2)C(=O)O)c(O)c(O)c(c1)O
InChIKey: YIWUPYVTWJLBDH-UHFFFAOYSA-N
Synonyms: SCHEMBL29777341, Q6583647
Theoretical properties:
molecular_formula: C21H14O13
molecular_weight: 474.3 g/mol
exact_mass: 474.04344050 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 243 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DTXSID201029764
SMILES: O=C(O)c1c(c(O)c(O)c(c1)O)-c2c(O)cc(-c3c(C(=O)O)cc(O)c(c3)O)c(c2)C(=O)O
InChIKey: GAGOUOWDSKMVKE-UHFFFAOYSA-N
Synonyms: DTXSID201029764, Q5458161, 2-[5-Carboxy-4-(2-carboxy-4,5-dihydroxyphenyl)-2-hydroxyphenyl]-3,4,5-trihydroxybenzoic acid
Theoretical properties:
molecular_formula: C21H14O12
molecular_weight: 458.3 g/mol
exact_mass: 458.04852588 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 5
heavy_atom_count: 33
topological_polar_surface_area: 233 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Flavogallonic acid is a hydrolysable tannin that can be found in valonea oak (Quercus macrolepis) in chestnut wood or in Terminalia myriocarpa.
Compound: Flavogallonic acid dilactone
SMILES: O=c1oc2c(O)c(-c3c(O)c(O)c(O)cc3C(=O)O)cc4c2c5c1cc(O)c(c5oc4=O)O
InChIKey: ICEBGCDIMFYRLU-UHFFFAOYSA-N
Synonyms: Flavogallonic acid dilactone, 3,4,5-trihydroxy-2-(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)benzoic acid, 3,4,5-trihydroxy-2-(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)benzoic acid, Flavogallonate dilactone, RefChem:140656, SCHEMBL31577530, Q5458160
Theoretical properties:
molecular_formula: C21H10O12
molecular_weight: 454.3 g/mol
exact_mass: 454.01722575 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 2
heavy_atom_count: 33
topological_polar_surface_area: 211 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Flavogallonic acid dilactone is a hydrolysable tannin that can be found in Rhynchosia volubilis seeds, in Shorea laevifolia,  in Anogeissus leiocarpus and Terminalia avicennoides.
Compound: 79886-49-0
SMILES: O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1OC(=O)c2cc(O)c(O)c(c2)O)O)COC(=O)c3cc(O)c(O)c(c3)O)c4cc(O)c(O)c(c4)O
InChIKey: LLENXGNWVNSBQG-VFTFQOQOSA-N
Synonyms: 79886-49-0, 1,2,6-Tri-O-galloyl-beta-D-glucose, [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, ((2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate, RefChem:1052104, 1,2,6-Trigalloylglucose, 1,2,6-Trigalloyl glucose, 1,2,6-Tri-O-galloylglucose, 1-O,2-O,6-O-Trigalloyl-beta-D-glucose, 1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose, 1,2,6-tris-O-galloyl-beta-D-glucose, CHEMBL447974, 126-Tri-O-galloyl-beta-D-glucose, 1,2,6-Tri-O-galloyl-|A-D-glucose, euphormisin M3, 1,2,6-trikis-O-galloyl-beta-D-glucose, 1,2,6-tri-O-gallose-beta-D-glucopyranose, 1,2,6-tri-o-galloyl-beta-d-glucopyranose, C04360, beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate), orb1941293, SCHEMBL2370653, CHEBI:27395, DTXSID901000816, 1,2,6-Tri-galloyl-beta-D-glucose, BDBM50250504, HY-N11285, MT46225, DA-48991, PD119278, CS-0645777, Q4545648, 1 pound not2 pound not6-Tri-O-galloyl-|A-D-glucose, (2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2,3-diyl bis(3,4,5-trihydroxybenzoate), [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate, [4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate, NCGC00384822-01![(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Theoretical properties:
molecular_formula: C27H24O18
molecular_weight: 636.5 g/mol
exact_mass: 636.09626391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 10
heavy_atom_count: 45
topological_polar_surface_area: 311 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2,6-tris-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. It is a galloyl beta-D-glucose and a gallate ester. It is functionally related to a beta-D-glucose and a gallic acid.
chebi: A galloyl-β-<small>D</small>-glucose compound having the galloyl groups in the 1-, 2- and 6-positions.
wikipedia: 1,2,6-Trigalloylglucose, or more specifically 1,2,6-tri-O-galloyl-β-D-glucose, is a gallotannin found in cell cultures of Cornus officinalis.
Compound: RefChem:1092960
SMILES: O=C(OC1OC(C(OC(=O)c2cc(O)c(O)c(c2)O)C(C1OC(=O)c3cc(O)c(O)c(c3)O)OC(=O)c4cc(O)c(O)c(c4)O)COC(=O)c5cc(O)c(O)c(c5)O)c6cc(O)c(O)c(c6)O
InChIKey: QJYNZEYHSMRWBK-UHFFFAOYSA-N
Synonyms: RefChem:1092960, Npc248294, .beta-Penta-O-galloyl-D-glucose, 2,3,4,5,6-Pentagalloylglucose, NSC653410, 1,2,3,4,6-Penta-O-galloyl-a-D-glucopyranose, 50678-27-8, penta-O-galloyl-alpha-D-glucopyranose, 70470-10-9, pentagalloyl hexoside, 1,2,3,4,6-penta-O-galloyl-D-glucopyranose, SCHEMBL12129801, BDBM420321, NSC-653410, LS-15434, NCI60_018637, 1,2,3,4,6-Penta-O-galloyl-b-D-glucopyranose, 1,2,3,4,6-Pentakis-O-(3,4,5-trihydroxybenzoyl)hexopyranose, [3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
Theoretical properties:
molecular_formula: C41H32O26
molecular_weight: 940.7 g/mol
exact_mass: 940.11818112 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 15
hydrogen_bond_acceptor_count: 26
rotatable_bond_count: 16
heavy_atom_count: 67
topological_polar_surface_area: 444 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Chebulic acid
SMILES: O=C1O[C@H](C(=O)O)[C@@H]([C@@H](C(=O)O)CC(=O)O)c2c1cc(O)c(c2O)O
InChIKey: COZMWVAACFYLBI-XJEVXTIOSA-N
Synonyms: Chebulic acid, 23725-05-5, (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid, DTXSID30745432, (2S)-2-((3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl)butanedioic acid, RefChem:125092, DTXCID501515396, (S)-2-((3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxoisochroman-4-yl)succinic acid, (-)-Chebulic acid, (2S)-2-[(3S)-3,4-Dihydro-3alpha-carboxy-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4beta-yl]butanedioic acid, (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-isochroman-4-yl]butanedioic acid, orb1297589, CHEMBL4129076, SCHEMBL29371600, GLXC-14903, HY-N4170, C14H12O11, MFCD09264641, AKOS040760120, EBC-617093, (2S)-[(3S,4S)-3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL]BUTANEDIOIC ACID, (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanedioic acid, DA-51825, MS-25570, CS-0032300, Q5089008, 4-ISOCHROMANSUCCINIC ACID, 3-CARBOXY-5,6,7-TRIHYDROXY-1-OXO-, (2S)-2-[(3S)-3,4-Dihydro-3|A-carboxy-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4|A-yl]butanedioic acid, BUTANEDIOIC ACID, ((3S,4S)-3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL)-, (2S)-, BUTANEDIOIC ACID, (3-CARBOXY-3,4-DIHYDRO-5,6,7-TRIHYDROXY-1-OXO-1H-2-BENZOPYRAN-4-YL)-, (3S-(3.ALPHA.,4.BETA.(R*)))-
Theoretical properties:
molecular_formula: C14H12O11
molecular_weight: 356.24 g/mol
exact_mass: 356.03796119 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 199 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Chebulic acid is a phenolic compound isolated from the ripe fruits of Terminalia chebula.
This compound possesses an isomer, neochebulic acid.
Chebulic acid is a component of transformed ellagitannins such as chebulagic acid or chebulinic acid.
SMILES: O=C(O[C@H]1[C@@H](OC)[C@@H]([C@]2(OC2)CC1)[C@]3(O[C@@H]3CC=C(C)C)C)/C=C/c4ccc(OCCN(C)C)cc4
InChIKey: ZEZFKUBILQRZCK-MJSCXXSSSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Chavibetol
SMILES: O(c1c(O)cc(CC=C)cc1)C
InChIKey: NPBVQXIMTZKSBA-UHFFFAOYSA-N
Synonyms: Chavibetol, 501-19-9, 5-Allyl-2-methoxyphenol, m-Eugenol, 2-methoxy-5-prop-2-enylphenol, Phenol, 5-allyl-2-methoxy-, OE7NQ16G4D, DTXSID70198206, RefChem:125081, DTXCID60120697, 2-methoxy-5-prop-2-enyl-phenol, 2-methoxy-5-(prop-2-en-1-yl)phenol, 2-Methoxy-5-(2-propenyl)phenol, 5-allyl-2-methoxy-phenol, Phenol, 2-methoxy-5-(2-propenyl)-, UNII-OE7NQ16G4D, 3-hydroxy-4-methoxyallylbenzene, 3-Allyl-6-methoxyphenol, 5-Allyl-2-methoxyphenol #, phenol, 3-allyl-6-methoxy-, SCHEMBL901503, CHEMBL259093, orb1697845, SCHEMBL29752081, 3-ALLYL-6-METHOXY PHENOL, CHEBI:167418, NPBVQXIMTZKSBA-UHFFFAOYSA-N, BBL028696, MFCD00482088, STL371291, AKOS006243252, VS-08911, 1-METHOXY-2-HYDROXY-4-ALLYLBENZENE, CS-0331965, NS00123832, Q2961728, Z56778513
Theoretical properties:
molecular_formula: C10H12O2
molecular_weight: 164.20 g/mol
exact_mass: 164.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: M-Eugenol is a member of phenols and a member of methoxybenzenes.
wikipedia: Chavibetol is an organic chemical compound of the phenylpropanoid class. It is one of the primary constituents of the essential oil from the leaves of the betel plant (Piper betel) and catatia. It is an aromatic compound with a spicy odor.
Compound: Morphiceptin
SMILES: O=C(N[C@H](C(=O)N1[C@H](C(=O)N)CCC1)Cc2ccccc2)[C@H]3N(C(=O)[C@@H](N)Cc4ccc(O)cc4)CCC3
InChIKey: LSQXZIUREIDSHZ-ZJZGAYNASA-N
Synonyms: Morphiceptin, Deproceptin, 74135-04-9, Tyr-pro-phe-pro amide, Tyr-pro-phe-D-pro-NH2, beta-Casomorphine(1-4) amide, NH(4)-Tyr-pro-phe-pro-conh(2), Tyrosyl-prolyl-phenylalanyl-D-prolinamide, 97TZA8ANPC, (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide, L-Prolinamide, L-tyrosyl-L-prolyl-L-phenylalanyl-, (2S)-1-((2S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-N-((2S)-1-((2S)-2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide, RefChem:159746, morphiceptin, (L-Tyr-L-Pro-L-Phe-D-Pro)-, Tyr-Pro-Phe-Pro-NH2, L-Tyrosyl-L-prolyl-L-phenylalanyl-L-prolinamide, H-Tyr-Pro-Phe-Pro-NH2, b-Casomorphin-4-amide, CHEMBL362991, beta-Casomorphin (1-4) amide (bovine) acetate salt, beta-Casomorphin-4-amide, UNII-97TZA8ANPC, DTXSID10995574, [D-Pro4]morphiceptin, beta-Casomorphin (1-4) amide (bovine), beta-Casomorphin-4-NH2, .beta.-Casomorphin-4-NH2, Tyr-pro-phe-delta-pro-NH2, orb3027340, SCHEMBL30128493, CHEBI:177741, HY-P1701, BDBM50166066, H-Tyr-Pro-Phe-Pro-NH2 acetate salt, AKOS040753135, NCGC00163202-01, (S)-1-(L-tyrosyl)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide, DA-79178, FC108657, MS-29674, CS-0090884, NS00123295, Tyrosyl-prolyl-phenylalanyl-delta-prolinamide, G12217, (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(1S)-1-benzyl-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]pyrrolidine-2-carboxamide, N-(1-{2-[Hydroxy(imino)methyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)-1-tyrosylpyrrolidine-2-carboximidic acid
Theoretical properties:
molecular_formula: C28H35N5O5
molecular_weight: 521.6 g/mol
exact_mass: 521.26381923 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 38
topological_polar_surface_area: 159 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Morphiceptin is an oligopeptide.
wikipedia: Morphiceptin is a tetrapeptide (Tyr-Pro-Phe-Pro-NH2) that is a selective μ-opioid receptor agonist. It is derived from β-casomorphin and has over 1,000 times selectivity for μ- over δ-opioid receptors. When injected intracerebroventricularly (into the ventricular system of the brain), morphiceptin had an analgesic ED50 of 1.7 nmol per animal. The analgesic effects of morphiceptin were reversed by naloxone, meaning that the analgesic effect is mediated by the μ-opioid receptor.
Morphiceptin is the (1S,2S,3S,4S)-form whereas deproceptin is the (1S,2S,3S,4R)-form [84799-23-5].
Compound: 3-METHYL-2-BUTANOL
SMILES: OC(C(C)C)C
InChIKey: MXLMTQWGSQIYOW-UHFFFAOYSA-N
Synonyms: 3-METHYL-2-BUTANOL, 3-Methylbutan-2-ol, 598-75-4, 2-Methyl-3-butanol, sec-Isoamyl alcohol, 2-Butanol, 3-methyl-, Isopropylmethylcarbinol, Methylisopropylcarbinol, 1,2-Dimethylpropanol, 1,2-Dimethyl-1-propanol, DL-3-Methyl-2-butanol, (CH3)2CHCH(OH)CH3, FEMA No. 3703, NSC 71162, 93FF0F303R, Isopropyl methyl carbinol, EINECS 209-950-2, NSC-71162, 1,2-dimethylpropyl alcohol, CHEBI:77517, DTXSID20862268, 3-METHYL-2-BUTANOL [MI], 3-METHYL-2-BUTANOL [FHFI], 2Methyl3butanol, 3Methylbutan2ol, secIsoamyl alcohol, secIsopentyl alcohol, 2Butanol, 3methyl, 1,2Dimethylpropanol, 1,2Dimethyl1propanol, RefChem:503650, DTXCID30811060, (+-)-2-METHYL-3-BUTANOL, 3-METHYL-2-BUTANOL, (+-)-, 209-950-2, 3-Methyl-butan-2-ol, MFCD00004527, (+/-)-3-Methyl-2-butanol, 2-Butanol, 3-methyl-, (S)-, 1,2-dimethylpropan-1-ol, UNII-93FF0F303R, NSC71162, 3-Methyl butan-2-ol, Butan-2-ol, 3-methyl-, (+)-3-Methyl-2-butanol, (?)-3-Methyl-2-butanol, 3-Methyl-(S)-2-Butanol, SCHEMBL23874, SCHEMBL23875, (S)-3-Methylbutan-2-Ol?, 3-Methyl-2-butanol, 98%, SCHEMBL231115, SCHEMBL270744, SCHEMBL271145, SCHEMBL374372, CHEMBL443470, SCHEMBL9021390, SCHEMBL9383004, FEMA 3703, (.+/-.)-3-Methyl-2-butanol, BAA51766, BAA57293, AKOS000249588, (+/-)-2-METHYL-3-BUTANOL, EBC-627112, 3-METHYL-2-BUTANOL, (+/-)-, DL-3-Methyl-2-butanol, >=98%, FG, M0171, NS00043800, EN300-60902, 3-Methyl-2-butanol, purum, >=98.0% (GC), Q4634173
Theoretical properties:
molecular_formula: C5H12O
molecular_weight: 88.15 g/mol
exact_mass: 88.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 112.00 to 114.00 °C. @ 760.00 mm Hg
density: 0.815-0.821
solubility: 56 mg/mL at 25 °C
vapor_pressure: 9.15 [mmHg]
Descriptions:
pubchem: 3-methyl-2-butanol is a secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It derives from a hydride of an isopentane.
chebi: A secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3.
wikipedia: 3-Methyl-2-butanol (IUPAC name, commonly called sec-isoamyl alcohol) is an organic chemical compound. It is used as a solvent and an intermediate in the manufacture of other chemicals.
Compound: 3,5-Di-tert-butyl-2-hydroxybenzaldehyde
SMILES: O=Cc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C
InChIKey: RRIQVLZDOZPJTH-UHFFFAOYSA-N
Synonyms: 3,5-Di-tert-butyl-2-hydroxybenzaldehyde, 37942-07-7, 3,5-Di-tert-butylsalicylaldehyde, DTXSID80350777, RefChem:486589, DTXCID20301844, 629-676-0, 3,5-Bis(1,1-dimethylethyl)-2-hydroxy-benzaldehyde, 3,5-ditert-butyl-2-hydroxybenzaldehyde, Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-, MFCD00191998, 3,5-Di-t-butylsalicylaldehyde, 3,5-bis(tert-butyl)-2-hydroxybenzaldehyde, KQA2N5HW8Z, 3,5-di-t-butyl-2-hydroxybenzaldehyde, 3,5-di-tert-butylsalicylic aldehyde, 3,5-tert-Butyl-2-hydroxybenzaldehyde, 3,5-ditert-butyl-2-hydroxy-benzaldehyde, 3,5-Bis-tert-butyl-2-hydroxybenzaldehyde, Benzaldehyde, 2-hydroxy, 3,5-di(t-butyl), UNII-KQA2N5HW8Z, SCHEMBL187267, CHEMBL427197, SCHEMBL4871205, SCHEMBL29467329, SCHEMBL29467330, CHEBI:184002, 3,5-di-tert-butyl salicylaldehyde, SBB052181, STK744365, AKOS000113415, CS-W012904, FD04959, PS-7663, 2-hydroxy-3,5-ditert.butylbenzaldehyde, NCGC00328863-01, AC-11236, SY014855, 3,5-di-tert-butyl-2-hydroxy benzaldehyde, 3,5-Di-tert-butyl-2-hydroxy-benzaldehyde, 3,5-di-tert.-butyl-2-hydroxybenzaldehyde, DB-022117, D2646, ST50825840, EN300-21585, 3,5-DI-TERT BUTYL-HYDROXY-BENZALDEHYDE, 3,5-Di-tert-butyl-2-hydroxybenzaldehyde, 99%, 3,5-Di-tert-butyl-2-hydroxybenzaldehyde (NIST), AB01322446-02, F065161, Q4634088, Z104503480, InChI=1/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H
Theoretical properties:
molecular_formula: C15H22O2
molecular_weight: 234.33 g/mol
exact_mass: 234.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,5-di-tert-butyl-2-hydroxybenzaldehyde is a hydroxybenzaldehyde.
wikipedia: 3,5'-Di-tert-butylsalicylaldehyde is an organic compound. It is a pale yellow solid. This aldehyde is a building block for preparing salen ligands.