JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-dehydroshikimate
SMILES: O=C1C=C(C(=O)O)C[C@H]([C@@H]1O)O
InChIKey: SLWWJZMPHJJOPH-PHDIDXHHSA-N
Synonyms: 3-dehydroshikimate, (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid, (4S,5R)-4,5-bis(oxidanyl)-3-oxidanylidene-cyclohexene-1-carboxylic acid, CHEBI:16630, (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate, RefChem:93651, 27655-56-7, 2922-42-1, (-)-3-dehydroshikimic acid, (-)-3-Dehydro Shikimic Acid, 3-dehydroshikimic acid, (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid, 1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-oxo-, (4S,5R)-, Shikimic acid, 3-dehydro-, (-)-3-DehydroShikimicAcid, SCHEMBL218786, orb2942912, CHEBI:30918, DTXSID101370235, DTXSID701030506, HY-N9934, (4S,5R)-(-)-4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid, MFCD00216518, MSK169868, AKOS006274703, DB04347, FD20947, DHS, 5-Dehydroshikimic Acid, 1-Cyclohexene-1-carboxylic Acid, 4,5-Dihydroxy-3-oxo trans, AS-71662, 3-Dehydroshikimic acid, >=95.0% (HPLC), CS-0214089, NS00073196, C02637, F83067, F639330, Q3604487, 40DDB415-3428-4893-AB6D-C7D96CF2381B, (4S,5R)-4,5-dihydroxy-3-keto-cyclohexene-1-carboxylic acid, (4S,5R)-4,5-dihydroxy-3-oxo-cyclohexene-1-carboxylic acid
Theoretical properties:
molecular_formula: C7H8O5
molecular_weight: 172.13 g/mol
exact_mass: 172.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-dehydroshikimic acid is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a secondary alpha-hydroxy ketone, a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.
chebi: A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group.
wikipedia: 3-dehydroshikimate dehydratase (EC 4.2.1.118) is an enzyme with systematic name 3-dehydroshikimate hydro-lyase. This enzyme catalyses the following chemical reaction

3-dehydro-shikimate 
  
    
      
        ⇌
      
    
    {\displaystyle \rightleftharpoons }
  
 3,4-dihydroxybenzoate + H2O
This enzyme catalyses an early step in the biosynthesis of petrobactin.
Compound: 65597-47-9
SMILES: O1c2c(c(O)cc(c2)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C[C@@H]([C@H]1c4cc(O)c(O)cc4)O
InChIKey: VLFIBROLAXKPQK-DPRDWZRASA-N
Synonyms: 65597-47-9, Catechin 7-O-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,4S,5S)-2-(((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,4S,5S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, RefChem:123978, Catechin 7-O-|A-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-(((2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxychroman-7-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, Catechin-7-O-glucoside, (+)-Catechin 7-O-beta-D-glucopyranoside, orb1941997, SCHEMBL2167581, DTXSID401030507, DTXSID401301635, HY-N10587, MSK170619, Catechin 7-O-I(2)-D-glucopyranoside, FS-8578, (+)-catechin-7-O-beta-D-glucopyranoside, DA-62088, CS-0616062, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Theoretical properties:
molecular_formula: C21H24O11
molecular_weight: 452.4 g/mol
exact_mass: 452.13186158 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 32
topological_polar_surface_area: 190 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Catechin-7-O-glucoside is a flavan-3-ol glycoside formed from catechin.
Compound: Lanicemine
SMILES: n1c(cccc1)C[C@H](N)c2ccccc2
InChIKey: FWUQWDCOOWEXRY-ZDUSSCGKSA-N
Synonyms: Lanicemine, 153322-05-5, AZD6765, (1S)-1-phenyl-2-(pyridin-2-yl)ethan-1-amine, lanicemina, AR-R15896AR, AZD-6765, ARL 15896, 9TMU325RK3, (1S)-1-phenyl-2-pyridin-2-ylethanamine, DTXSID30870011, laniceminum, RefChem:152252, DTXCID901509432, AR-15896, Lanicemine (free base), Lanicemine [INN], Lanicemine(free base), (S)-1-Phenyl-2-(pyridin-2-yl)ethanamine, FPL 15896, UNII-9TMU325RK3, AR-R 15896, LANICEMINE [WHO-DD], CHEMBL467084, GTPL7681, orb1707101, SCHEMBL1422817, SCHEMBL29379976, GLXC-02124, EBC-06439, MFCD00924222, ZB0597, AKOS026744074, DB11889, (+)-2-(S)-beta-Aminophenethyl-pyridine, (1S)-1-phenyl-2-(2-pyridyl)ethanamine, (+)-2-((S)-beta-Aminophenethyl)pyridine, HY-108235, CS-0027621, NS00068120, EN300-152521, (+)-2-((S)-.BETA.-AMINOPHENETHYL)PYRIDINE, Q15409412
Theoretical properties:
molecular_formula: C13H14N2
molecular_weight: 198.26 g/mol
exact_mass: 198.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 38.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LANICEMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Lanicemine (AZD6765) is a low-trapping NMDA receptor antagonist that was under development by AstraZeneca for the management of severe and treatment-resistant depression.   Lanicemine differs from ketamine in that it is a low-trapping NMDA receptor antagonist, showing similar rapid-acting antidepressant effects to ketamine in clinical trials but with little or no psychotomimetic side effects. However, lanicemine did not meet study endpoints, and its development was terminated by AstraZeneca in 2013.
Compound: Norvinisterone
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C=C)CC4)(C)CC3)CC2)CC1
InChIKey: VOJYZDFYEHKHAP-XGXHKTLJSA-N
Synonyms: Norvinisterone, Neoprogestin, Nor-progestelea, Norvinisterona, Norvinisterone [INN], 6795-60-4, Norvinisteronum, Norvinisteronum [INN-Latin], 17-Vinyl-19-nortestosterone, Norvinisterona [INN-Spanish], 19-Nor-17-alpha-vinyltestosterone, SC 4641, UNII-7Q843V12Q0, 17-Hydroxy-17-alpha-vinyl-4-estren-3-one, 7Q843V12Q0, NORVINISTERONE [MI], 17-Hydroxy-19-nor-17-alpha-pregna-4,20-dien-3-one, 17beta-Hydroxy-17alpha-vinylestr-4-en-3-one, DTXSID501016506, 19-Nor-17-alpha-pregna-4,20-dien-3-one, 17-hydroxy-, Norvinisteronum (INN-Latin), Norvinisterona (INN-Spanish), 17.BETA.-HYDROXY-17.ALPHA.-VINYLESTR-4-EN-3-ONE, RefChem:166731, DTXCID501474695, (8R,9S,10R,13S,14S,17R)-17-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one, SCHEMBL140138, CHEMBL2106828, CHEBI:135270, NS00126058, 17-Hydroxy-17alpha-19-norpregna-4,20-dien-3-one, Q7060769
Theoretical properties:
molecular_formula: C20H28O2
molecular_weight: 300.4 g/mol
exact_mass: 300.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norvinisterone is a corticosteroid hormone.
chembl: NORVINISTERONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Norvinisterone, sold under the brand names Neoprogestin and Nor-Progestelea, is a progestin and androgen/anabolic steroid (AAS) medication which was used in Europe but is now no longer marketed. It is taken by mouth.
Norvinisterone is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has androgenic activity.
Norvinisterone was synthesized in 1953. It is no longer available.
Compound: 2,4-Dimethoxybenzaldehyde
SMILES: O=Cc1c(OC)cc(OC)cc1
InChIKey: LWRSYTXEQUUTKW-UHFFFAOYSA-N
Synonyms: 2,4-Dimethoxybenzaldehyde, 613-45-6, Benzaldehyde, 2,4-dimethoxy-, MM3U32AQ5F, NSC-27023, DTXSID3022081, RefChem:82481, DTXCID002081, 210-342-4, MFCD00003311, 2,4-dimethoxy-benzaldehyde, MLS000723769, SMR000305364, NSC 27023;, EINECS 210-342-4, NSC 27023, AI3-21269, 2,4-bis(methyloxy)benzaldehyde, 2,4dimethoxybenzaldehyde, ArgoPore(TM)-MB-CHO, 2,4-dimethoxybenzaldehye, 2.4-dimethoxybenzaldehye, Opera_ID_1127, 4,6-dimethoxybenzaldehyde, 2,4 Dimethoxybenzaldehyde, 2,4 dimethoxylbenzaldehyde, UNII-MM3U32AQ5F, 2,4-dimethox-ybenzaldehyde, 2,4-dimethoxy benzaldehyde, SCHEMBL96290, SCHEMBL96291, CHEMBL234216, orb3023689, SCHEMBL3181478, SCHEMBL27479123, 2,4-Dimethoxybenzaldehyde, 98%, CHEBI:228972, HMS2627K12, NSC27023, STR06383, DIMETHOXYBENZALDEHYDE, 2,4-, BBL014083, SBB040221, STK199258, AKOS000118830, AC-8396, CS-W020102, EBC-618241, FD06222, NCGC00245850-01, BP-12432, SY012897, DB-019963, D0626, NS00034651, ST50213370, 2-Hydroxy-4-methoxybenzaldehyde, methyl ether, EN300-18279, AB00590421-08, AK-087/40243220, F092223, Q4596778, Z57772445, F0913-0489, InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H, StratoSpheres(TM) PL-FMP resin, 50-100 mesh, extent of labeling: 1.6 mmol/g loading, 1 % cross-linked
Theoretical properties:
molecular_formula: C9H10O3
molecular_weight: 166.17 g/mol
exact_mass: 166.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,4-Dimethoxybenzaldehyde is a dimethoxybenzene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dimethoxybenzaldehyde may refer to:

2,4-Dimethoxybenzaldehyde (DMBA)
2,5-Dimethoxybenzaldehyde
Veratraldehyde (3,4-dimethoxybenzaldehyde)
SMILES: O=C1Nc2ccccc2[C@@]13[C@@H]4OCC5C6[C@H]3[C@@](C=C)(CN6C)[C@@H]5C4
InChIKey: NFYYATWFXNPTRM-WKRGLROPSA-N
Theoretical properties:
molecular_formula: C20H22N2O2
molecular_weight: 322.4 g/mol
exact_mass: 322.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DIFUCOL
SMILES: Oc1c(-c2c(O)cc(O)cc2O)c(O)cc(c1)O
InChIKey: PHDPNHJFOMABOA-UHFFFAOYSA-N
Synonyms: DIFUCOL, 4371-20-4, S9H4QFX4ME, 2-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol, DTXSID701030413, [1,1'-Biphenyl]-2,2',4,4',6,6'-hexol, (1,1'-Biphenyl)-2,2',4,4',6,6'-hexol, RefChem:1049171, DTXCID701515504, [1,1'-Biphenyl]-2,2',4,4',6,6'-hexaol, 2,2'-Biphloroglucinol, SCHEMBL321298, 2,2',4,4',6,6'-Biphenylhexol, FD182393, Q5275459
Theoretical properties:
molecular_formula: C12H10O6
molecular_weight: 250.20 g/mol
exact_mass: 250.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Difucol is a phlorotannin found in the brown algae Analipus japonicus and Cystophora retroflexa.
Compound: Diphlorethol
SMILES: O(c1c(O)cc(O)cc1O)c2cc(O)cc(c2)O
InChIKey: RUMGQPPKMHUYEF-UHFFFAOYSA-N
Synonyms: Diphlorethol, 61237-21-6, 2-(3,5-dihydroxyphenoxy)benzene-1,3,5-triol, RefChem:134710, TQN7SA39D4, 2-(3,5-Dihydroxyphenoxy)-1,3,5-benzenetriol, 1,3,5-Benzenetriol, 2-(3,5-dihydroxyphenoxy)-, UNII-TQN7SA39D4, Phloroglucinol Impurity 93, SCHEMBL31031424, DTXSID401030414, DB-291742, Q5279752
Theoretical properties:
molecular_formula: C12H10O6
molecular_weight: 250.20 g/mol
exact_mass: 250.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diphlorethol is a phlorotannin found in the brown alga Cystophora retroflexa. It falls under the phlorethols class of phlorotannins due to the ether bond that connects its two phloroglucinol units.
Compound: 7-Phloroeckol
SMILES: O1c2c(Oc3c1c(O)cc(c3)Oc4c(O)cc(O)cc4O)c(O)cc(c2Oc5cc(O)cc(c5)O)O
InChIKey: JLEVVQRBEATTCM-UHFFFAOYSA-N
Synonyms: 7-Phloroeckol, 662165-35-7, 7-Phloroglucinoleckol, 97GCC12YF0, 4-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)oxanthrene-1,3,6-triol, CHEBI:65790, DTXSID201030418, 4-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol, 4-(3,5-Dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6-triol, Dibenzo(b,E)(1,4)dioxin-1,3,6-triol, 4-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)-, RefChem:914416, DTXCID201515509, CHEMBL456228, 7-Phloroethol, 1-(3',5'-Dihydroxyphenoxy)-7-(2'',4'',6''-trihydroxyphenoxy)-2,4,9-trihydroxydibenzo-1,4-dioxin, UNII-97GCC12YF0, SCHEMBL10271928, SCHEMBL30475746, SCHEMBL31752415, BDBM50276826, FP175760, PD183177, Q4642878, (1-(3'',5''-dihydroxyphenoxy)-7-(2'''',4'''',6-trihydro-xyphenoxy)-2,4,9-trihydroxydibenzo-1,4-dioxin)
Theoretical properties:
molecular_formula: C24H16O12
molecular_weight: 496.4 g/mol
exact_mass: 496.06417594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 4
heavy_atom_count: 36
topological_polar_surface_area: 199 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-phloroeckol is a phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as an antioxidant, a metabolite and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is an aromatic ether and a phlorotannin. It is functionally related to a phloroglucinol and an eckol.
chebi: A phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, <em>Ecklonia cava</em>, it exhibits antioxidant activity.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 7-Phloroeckol is a phlorotannin found in the edible brown algae arame (Ecklonia bicyclis) and turuarame (Ecklonia stolonifera).
Compound: Fucophlorethol A
SMILES: O(c1c(O)cc(O)cc1O)c2cc(O)c(-c3c(O)cc(O)cc3O)c(c2)O
InChIKey: LXRUQARQPSVVEX-UHFFFAOYSA-N
Synonyms: Fucophlorethol A, 58878-18-5, BUY87H6SGD, DTXSID10554403, 2-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl]benzene-1,3,5-triol, 4'-(2,4,6-Trihydroxyphenoxy)(1,1'-biphenyl)-2,2',4,6,6'-pentol, 2-(2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenyl)benzene-1,3,5-triol, 4'-(2,4,6-Trihydroxyphenoxy)[1,1'-biphenyl]-2,2',4,6,6'-pentol, RefChem:1069021, DTXCID00505186, [1,1'-Biphenyl]-2,2',4,6,6'-pentol, 4'-(2,4,6-trihydroxyphenoxy)-, SCHEMBL24222652, Q5507029, 2,2',4,6,6'-Pentahydroxy-4'-(2,4,6-trihydroxyphenoxy)biphenyl, 4'-(2,4,6-Trihydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,6,6'-pentaol
Theoretical properties:
molecular_formula: C18H14O9
molecular_weight: 374.3 g/mol
exact_mass: 374.06378202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 171 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Fucus vesiculosus, known by the common names bladderwrack,  black tang, rockweed, sea grapes, bladder fucus, sea oak, cut weed, dyers fucus, red fucus and rock wrack, is a brown alga (a  seaweed) found on the coasts of the North Sea, the western Baltic Sea and the Atlantic and Pacific Oceans. It was the original source of iodine, discovered in 1811, and was used extensively to treat goitre.
Compound: Bifuhalol
SMILES: O(c1c(O)cc(O)cc1O)c2cc(O)c(O)c(c2)O
InChIKey: PYUFXOMNRPZYTI-UHFFFAOYSA-N
Synonyms: Bifuhalol, 53254-99-2, 2-(3,4,5-trihydroxyphenoxy)benzene-1,3,5-triol, 2CYH3FN39A, NSC-235165, 5-(2,4,6-Trihydroxyphenoxy)-1,2,3-benzenetriol, RefChem:119778, 5-(2,4,6-TRIHYDROXYPHENOXY)BENZENE-1,2,3-TRIOL, UNII-2CYH3FN39A, NSC235165, orb2813835, SCHEMBL30450089, DTXSID60310995, DB-291695, Q4904815
Theoretical properties:
molecular_formula: C12H10O7
molecular_weight: 266.20 g/mol
exact_mass: 266.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 131 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Bifuhalol is a phlorotannin.  The ethanol extract of the brown alga Sargassum ringgoldianum contains phlorotannins of the bifuhalol type, which shows an antioxidative activity.
Compound: Trifucol
SMILES: Oc1c(-c2c(O)cc(O)cc2O)c(O)cc(c1-c3c(O)cc(O)cc3O)O
InChIKey: COTZPIUJHGYKAQ-UHFFFAOYSA-N
Synonyms: Trifucol, 62218-04-6, U7NO04BE05, UNII-U7NO04BE05, 2,4-bis(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol, 1,5-Bis(2,4,6-trihydroxyphenyl)-2,4,6-trihydroxybenzene, (1,1':3',1''-Terphenyl)-2,2',2'',4,4',4'',6,6',6''-nonol, [1,1':3',1''-Terphenyl]-2,2',2'',4,4',4'',6,6',6''-nonol, RefChem:191619, [1,1':3',1''-Terphenyl]-2,2',2'',4,4',4'',6,6',6''-nonaol, SCHEMBL30192684, DTXSID30822434, Q7841563, 1,5-di-(2,4,6-trihydroxyphenyl)-2,4,6-trihydroxybenzene, [1~1~,2~1~:2~3~,3~1~-Terphenyl]-1~2~,1~4~,1~6~,2~2~,2~4~,2~6~,3~2~,3~4~,3~6~-nonol
Theoretical properties:
molecular_formula: C18H14O9
molecular_weight: 374.3 g/mol
exact_mass: 374.06378202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 182 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Trifucol is a phlorotannin found in the brown algae Scytothamnus australis and Analipus japonicus.
Compound: 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILES: O=C1C(=C(O)C(Cc2c(O)c(c(O)c(c2O)C)C(=O)CCC)=C(C1(C)C)O)C(=O)CCC
InChIKey: NHVQLOCTXSMKIX-UHFFFAOYSA-N
Synonyms: 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, 2-Butanoyl-4-((3-Butanoyl-2,4,6-Trihydroxy-5-Methylphenyl)Methyl)-3,5-Dihydroxy-6,6-Dimethylcyclohexa-2,4-Dien-1-One, RefChem:1062535, Flavaspidic acid, Toxifren, Flavaspidic acid BB, 114-42-1, Glavaspidic acid, Flavaspidsaeure, NSC 115497, NSC-115497, 7HFR949XW9, NSC115497, Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-, Flavaspidsaeure [German], 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-, BRN 2068481, UNII-7HFR949XW9, 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-, 4-08-00-03748 (Beilstein Handbook Reference), FLAVASPIDIC ACID [MI], CHEMBL291819, SCHEMBL1785484, SCHEMBL30212058, DTXSID90878659, 2-butanoyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one, 3'-((5-Butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-5'-methylphloro butyrophenone, NCI60_000345, FLAVASPIDIC ACID .BETA.-FORM [MI], DS-003662, FLAVASPIDIC ACID .ALPHA.-FORM [MI], NS00094857, Q5458045, WLN: L6V DHJ BV3 CQ D1 D1 EQ F1R BQ DQ FQ C1 EV3, 2, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-, 2,5-Cyclohexadien-1-one,3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-, 2-butanoyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one, 3,5-DIHYDROXY-4,4-DIMETHYL-2-(1-OXOBUTYL)-6-((2,4,6-TRIHYDROXY-3-METHYL-5-(1-OXOBUTYL)PHENYL)METHYL)-2,5-CYCLOHEXADIEN-1-ONE, Butyrophenone,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl]-2',4',6'-trihydroxy-5'-methyl-, PHLOROBUTYROPHENONE, 3'-((5-BUTYRYL-2,4-DIHYDROXY-3,3-DIMETHYL-6-OXO-1,4-CYCLOHEXADIEN-1-YL)METHYL)-5'-METHYL-
Theoretical properties:
molecular_formula: C24H30O8
molecular_weight: 446.5 g/mol
exact_mass: 446.19406791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 8
heavy_atom_count: 32
topological_polar_surface_area: 152 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.
Compound: dihydrophloroglucinol
SMILES: O=C1C=C(O)CC(C1)O
InChIKey: JUOPGIRJUCFNBD-UHFFFAOYSA-N
Synonyms: dihydrophloroglucinol, 3,5-dihydroxycyclohex-2-en-1-one, CHEBI:16370, RefChem:133910, SCHEMBL320499, 3,5-Dihydroxycyclohex-2-enone, DTXSID90635547, C06719, Q5276442
Theoretical properties:
molecular_formula: C6H8O3
molecular_weight: 128.13 g/mol
exact_mass: 128.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydrophloroglucinol is a phloroglucinol. It is a conjugate acid of a dihydrophloroglucinol(1-).
wikipedia: Dihydrophloroglucinol is a chemical compound found in the pathway of the microbial degradation of phloroglucinol and other phenolic compounds.
The enzyme phloroglucinol reductase uses dihydrophloroglucinol and NADP+ to produce phloroglucinol, NADPH, and H+. It is found in the bacterium species Eubacterium oxidoreducens.
SMILES: Oc1c(c(O)cc(c1)/C=C/c2ccccc2)C(C)C
InChIKey: ZISJNXNHJRQYJO-CMDGGOBGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: TAPINAROF is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Callocyanine
SMILES: O=c1c(O)c-2oc3c(ccc(c3)N(C)C)nc2c(c1)C(=O)O
InChIKey: YBGOLOJQJWLUQP-UHFFFAOYSA-N
Synonyms: Callocyanine, 524-26-5, 7-(Dimethylamino)-4-hydroxy-3-oxo-3H-phenoxazine-1-carboxylic acid, 7-(dimethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid, NSC8642, IIIC3, CHEMBL3747431, 7-Dimethylamino-4-hydroxy-3-oxo-phenoxazine-1-carboxylic acid, starbld0044434, Gallocyanine,CI 51030, CHEMBL1162107, SCHEMBL10327210, DTXSID50966809, NSC-8642, BDBM50135174, EX-A14982, ST009493, G0178, 7-(dimethylamino)-4-hydroxy-3-oxophenoxazinecarboxylic acid, 7-(dimethylamino)-4-hydroxy-3-oxo-phenoxazine-1-carboxylic acid
Theoretical properties:
molecular_formula: C15H12N2O5
molecular_weight: 300.27 g/mol
exact_mass: 300.07462149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 95.9 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.