JAZL/ChemGist-CHON huggingface dataset:
Compound: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(OC(C1O)c3cc(O)c(O)cc3)cc(O)cc2
InChIKey: FNUPUYFWZXZMIE-UHFFFAOYSA-N
Synonyms: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one, 3,7,3',4'-Tetrahydroxyflavanone, RefChem:1066112, Dihydrofisetin, Tetrahydroxyflavanone, NSC59264, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, trans-, 3,3',4',7-tetrahydroxyflavanone, SCHEMBL555237, CHEMBL508731, SCHEMBL29929489, FNUPUYFWZXZMIE-UHFFFAOYSA-N, DTXSID801021299, Flavanone,3',4',7-tetrahydroxy-, Flavanone, 3,3',4',7-tetrahydroxy-, 101849-13-2, ST081375, 3,7,3',4'-Tetrahydroxyflavanone (Fustin), NS00050222, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychroman-4-one, 2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-, trans-
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:
chebi: A dihydroflavonol that is the 2,3-dihydro derivative of fisetin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Butin
SMILES: O=C1c2c(O[C@@H](C1)c3cc(O)c(O)cc3)cc(O)cc2
InChIKey: MJBPUQUGJNAPAZ-AWEZNQCLSA-N
Synonyms: Butin, (-)-Butin, 492-14-8, 7,3',4'-Trihydroxyflavanone, (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one, S23T8BI9DD, CHEBI:27725, DTXSID60197708, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (S)-, RefChem:122159, DTXCID80120199, UNII-S23T8BI9DD, SCHEMBL68554, CHEMBL451168, orb1297436, SCHEMBL29929348, HY-N6020, BDBM50009647, LMPK12140075, (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one, AKOS026674267, EBC-615598, FB69735, DA-51481, MS-23850, FLAVANONE, 3',4',7-TRIHYDROXY-, (S)-7,3',4'-TRIHYDROXYFLAVANONE, CS-0032187, C09614, E80807, Q5002528, (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-chroman-4-one, (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one, (2S)-2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-4H-1-BENZOPYRAN-4-ONE, (2S)-2-(3,4-Dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one, 4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-7-HYDROXY-, (2S)-
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:
pubchem: Butin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has a role as an antioxidant, a metabolite and a protective agent. It is a member of 4'-hydroxyflavanones and a trihydroxyflavanone.
chebi: A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in <em>Acacia mearnsii</em>, <em>Vernonia anthelmintica</em> and <em>Dalbergia odorifera</em> and has a protective affect against oxidative stress-induced mitochondrial dysfunction.
chembl: BUTIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Butin may refer to:
SMILES: O=C1c2c(O[C@@H](C1Oc3c(O)ccc(c3)C4Oc5c(ccc(c5)O)C(C4)=O)c6cc(O)c(O)cc6)cc(O)cc2
InChIKey: OTTPNCRAURKPMT-ZGEJFFNYSA-N
Theoretical properties:
molecular_formula: C30H22O10
molecular_weight: 542.5 g/mol
exact_mass: 542.12129689 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 40
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DIHYDROMORIN
SMILES: O=C1c2c(O[C@@H]([C@H]1O)c3c(O)cc(O)cc3)cc(O)cc2O
InChIKey: QIWOFDHUQPJCJF-LSDHHAIUSA-N
Synonyms: DIHYDROMORIN, 18422-83-8, (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one, RefChem:133882, (2R,3R)-5,7,2',4'-tetrahydroxyflavanonol, (+)-Dihydromorin, (2R,3R)-2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one, Dihydromorin, (+)-, BHC9FB8RFH, Flavanone, 2',3,4',5,7-pentahydroxy-, (2R,3R)-2-(2,4-Dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R-trans)-, UNII-BHC9FB8RFH, Dihydromorin, (+/-)-, 9B5CQ8D6UC, orb1684643, SCHEMBL6819045, SCHEMBL29397807, DTXSID60939807, (2R,3R)-2-(2,4-Dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one; (+)-Dihydromorin, HY-N3748, AKOS022184778, DA-72774, FS-10505, CS-0024150, Q3027883, (2R,3R)-2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-1-benzopyran-4-one, rel-(2R,3R)-2-(2,4-Dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 1359940-53-6, 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-rel-
Theoretical properties:
molecular_formula: C15H12O7
molecular_weight: 304.25 g/mol
exact_mass: 304.05830272 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIHYDROMORIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydromorin is a flavanonol, a type of flavonoid. It can be found in plants of the family Moraceae including Morus nigra (Black mulberry), in Morus alba, Maclura pomifera (Maclura aurantiaca or Osage-Orange), in the jackfruit (Artocarpus heterophyllus) and in Artocarpus dadah.
Dihydromorin is an inhibitor of tyrosinase.
Compound: SCHEMBL31578227
SMILES: O=C1c2c(O[C@@H](C1O)c3c(Oc4c(O)cc(C5Oc6c(O)c(O)cc(c6C(C5O)=O)O)cc4)cc(O)c(c3)O)c(O)c(O)cc2O
InChIKey: VAUTUAYUHVHNJR-HLTHPTTOSA-N
Synonyms: SCHEMBL31578227
Theoretical properties:
molecular_formula: C30H22O16
molecular_weight: 638.5 g/mol
exact_mass: 638.09078461 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 4
heavy_atom_count: 46
topological_polar_surface_area: 284 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Dihydrokaempferide
SMILES: O=C1c2c(O[C@@H]([C@H]1O)c3ccc(OC)cc3)cc(O)cc2O
InChIKey: CKDYDMSDCNQHEB-JKSUJKDBSA-N
Synonyms: Dihydrokaempferide, 137225-59-3, 9V3SE2M92C, DTXSID60929743, RefChem:1083614, DTXCID601766364, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, UNII-9V3SE2M92C, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-methoxyphenyl)-, 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-3,5,7-TRIHYDROXY-2-(4-METHOXYPHENYL)-, (2R,3R)-, 3570-69-2, (2R,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one, 2,3-DIHYDROKAEMPFERIDE, CHEMBL458480, MEGxp0_000657, orb1680369, ACon1_000776, AKOS040763420, NCGC00169370-01, 3,5,7-TRIHYDROXY-4'-METHOXYFLAVANONE, H62819, BRD-K24050686-001-01-1, Q27273271, (2R,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)chroman-4-one, (2R,3R)-2,3-DIHYDRO-3,5,7-TRIHYDROXY-2-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, (2R,3R)-3,5,7-Trihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-3,5,7-TRIHYDROXY-2-(4-METHOXYPHENYL)-, (2R-TRANS)-
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:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrokaempferide is a flavanonol, a type of flavonoid. It can be found in Prunus domestica (plum tree), in the wood of Salix caprea (goat willow) and in the Brazilian green propolis.
Compound: Garbanzol
SMILES: O=C1c2c(O[C@@H]([C@H]1O)c3ccc(O)cc3)cc(O)cc2
InChIKey: VRTGGIJPIYOHGT-LSDHHAIUSA-N
Synonyms: Garbanzol, 1226-22-8, 3,7,4'-Trihydroxyflavanone, CHEBI:27587, T87V438N7C, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one, DTXSID40331820, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, RefChem:37254, DTXCID90282914, (2R-trans)-3,4',7-Trihydroxyflavanone, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)-, CHEMBL254051, Flavanone, 3,4',7-trihydroxy-, (2R,3R)-2,3-Dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-, AC1L9CRK, UNII-T87V438N7C, orb1682521, SCHEMBL29370332, SCHEMBL29929200, HY-N3926, MFCD22417313, AKOS040761771, FS-8802, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, DA-73657, CS-0024465, C09751, H59327, Q5522008, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one, (2R,3R)-3,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-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:
melting_point: 207 - 208 °C
Descriptions:
pubchem: Garbanzol is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as a metabolite and an antimutagen. It is a member of 4'-hydroxyflavanones, a secondary alpha-hydroxy ketone, a trihydroxyflavanone and a member of dihydroflavonols.
chebi: A member of the class of dihydroflavonols that is (2<i>S</i>)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'.
chembl: GARBANZOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Garbanzol is a flavanonol, a type of flavonoid. It can be found in the seed of Cicer arietinum (Bengal gram), in the shoot of Phaseolus lunatus (butter bean) and in the root of Pterocarpus marsupium (Bastard teak).
Compound: Amurensin
SMILES: O=c1c(O)c(oc2c1c(O)cc(c2CCC(O)(C)C)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)-c4ccc(O)cc4
InChIKey: UNHHWEHQUUGKEE-MLLLWRCASA-N
Synonyms: Amurensin, 641-94-1, F3862WT2AZ, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-, 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one, 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-chromen-4-one, 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, RefChem:112365, Noricaritin 7-I2-D-glucopyranoside, 4H-1-Benzopyran-4-one, 7-(I2-D-glucopyranosyloxy)-3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-, 7-(I2-D-Glucopyranosyloxy)-3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, UNII-F3862WT2AZ, CHEMBL454069, SCHEMBL26115499, SCHEMBL29439355, DTXSID40982614, CHEBI:186819, Noricaritin 7-beta-D-glucopyranoside, 7-(beta-D-Glucopyranosyloxy)-3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, kaempferol, 8-(3-hydroxy-3-methylbutyl)-7-glucoside, 3,5-Dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside
Theoretical properties:
molecular_formula: C26H30O12
molecular_weight: 534.5 g/mol
exact_mass: 534.17372639 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 7
heavy_atom_count: 38
topological_polar_surface_area: 207 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Amurensin is a glycoside and a member of flavonoids.
chembl: AMURENSIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Amurensin may refer to:

Amurensin (flavonol), a flavonol found in Phellodendron amurense
Amurensin A, a resveratrol dimer found in Vitis amurensis
Amurensin B, a stilbenoid trimer found in Vitis amurensis
Amurensin C, a resveratrol trimer found in Vitis amurensis
Amurensin D, a resveratrol trimer found in Vitis amurensis
Amurensin E, a resveratrol pentamer found in Vitis amurensis
Amurensin F, a resveratrol pentamer found in Vitis amurensis
Amurensin G, a resveratrol trimer found in Vitis amurensis
Amurensin H, a resveratrol dimer found in Vitis amurensis
Amurensin I, a resveratrol tetramer found in Vitis amurensis
Amurensin J, a resveratrol tetramer found in Vitis amurensis
Amurensin K, a resveratrol tetramer found in Vitis amurensis
Amurensin L, a resveratrol tetramer found in Vitis amurensis
Amurensin M, a resveratrol tetramer found in Vitis amurensis
Compound: 3-METHYL-3-BUTEN-1-OL
SMILES: OCCC(=C)C
InChIKey: CPJRRXSHAYUTGL-UHFFFAOYSA-N
Synonyms: 3-METHYL-3-BUTEN-1-OL, 3-Methylbut-3-en-1-ol, 763-32-6, Isoprenol, 3-Buten-1-ol, 3-methyl-, Isobutenylcarbinol, Methallylcarbinol, 2-Methyl-1-buten-4-ol, 3-Isopentenyl alcohol, Isopropenylethyl alcohol, 3-methyl-3-butenol, KJ25C8CPFA, 2-methyl-4-hydroxy-1-butene, DTXSID4052506, NSC-122673, DTXCID8031079, RefChem:94752, 212-110-8, Methallyl carbinol, MFCD00002933, Methyl-3-but-3-en-1-ol, EINECS 212-110-8, UNII-KJ25C8CPFA, NSC 122673, 3-methyl-but-3-en-1-ol, 3-methyl-3-butene-1-ol, EC 212-110-8, 3-methyl-3-butenyl alcohol, SCHEMBL24126, Delta(3)-isopentenyl alcohol, SCHEMBL129494, SCHEMBL438552, 2-methyl-4-hydroxybut-1-ene, 3-METHYLENEBUTAN-1-OL, 3-Methyl-3-buten-1-ol purum, orb3021418, CHEMBL3561140, SCHEMBL14842395, SCHEMBL25284084, CHEBI:62898, 3-Methyl-3-buten-1-ol, 97%, Tox21_303733, BBL027415, LMFA05000107, MSK164387, NSC122673, STL146351, 3-Methyl-3-buten-1-ol, >=97%, 4-HYDROXY-2-METHYL-1-BUTENE, AKOS005721136, MSK164387-100T, RP10202, SB83771, NCGC00357042-01, CAS-763-32-6, SY011132, DB-241114, CS-0204343, M0726, NS00002088, EN300-94630, F358461, Q408094, 3-Methyl-3-buten-1-ol Solution in Toluene, 100ug/mL
Theoretical properties:
molecular_formula: C5H10O
molecular_weight: 86.13 g/mol
exact_mass: 86.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 130.00 °C. @ 760.00 mm Hg
solubility: 170 g/L @ 20 °C (exp)
vapor_pressure: 20.0 [mmHg]
Descriptions:
pubchem: Isopentenyl alcohol is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a homoallylic alcohol and a primary alcohol.
chebi: A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isoprenol, also known as 3-methylbut-3-en-1-ol, is a hemiterpene alcohol. It is produced industrially as an intermediate to 3-methylbut-2-en-1-ol (prenol): global production in 2001 can be estimated as 6–13 thousand tons.
Compound: Hirsutidin
SMILES: [o+]1c(c(O)cc2c1cc(OC)cc2O)-c3cc(OC)c(O)c(c3)OC
InChIKey: JGPCLGHKWGCWNO-UHFFFAOYSA-O
Synonyms: Hirsutidin, 4092-66-4, CHEBI:5728, 3,5-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1-benzopyran-1-ium, RefChem:146500, 2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromenylium-3,5-diol, Hirsutidin ion, C08643, SCHEMBL7527028, VV9H579AR2, CHEMBL5204515, SCHEMBL29435846, EAA09266, LMPK12010421, 3,5-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1-benzopyrylium, 151776-57-7, Q5771701, 1-Benzopyrylium, 3,5-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-
Theoretical properties:
molecular_formula: C18H17O7+
molecular_weight: 345.3 g/mol
exact_mass: 345.09742788 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 89.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hirsutidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2. It has a role as a plant metabolite.
chebi: An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hirsutidin is an O-methylated anthocyanidin, a chemical compound belonging to the anthocyanins. It can be found in Catharanthus roseus (Madagascar periwinkle) where it is the prominent compound in petals and can also be found in callus cultures.
Compound: Thelephoric acid
SMILES: O=C1c2oc3cc(O)c(cc3c2C(=O)c4c1c5c(cc(O)c(c5)O)o4)O
InChIKey: PDICCECAPKBDBB-UHFFFAOYSA-N
Synonyms: Thelephoric acid, GGQ7FB8C8B, 479-64-1, 2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 2,3,8,9-Tetrahydroxybenzo(1,2-b:4,5-b')bisbenzofuran-6,12-dione, RefChem:908581, 6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo(11.7.0.03,11.04,9.014,19)icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione, CHEMBL3236668, Thelephorsaure, SCHEMBL29360842, CHEBI:144238, DTXSID201028792, BDBM50008823, 2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 9CI, 2,3,8,9-Tetrahydroxybenzo[b][1]benzofuro[2,3-f][1]benzofuran-6,12-dione, Benzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 2,3,8,9-tetrahydroxy-, 6,7,16,17-Tetrakis(oxidanyl)-10,20-dioxapentacyclo(11.7.0.03,11.04,9.014,19)icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
Theoretical properties:
molecular_formula: C18H8O8
molecular_weight: 352.2 g/mol
exact_mass: 352.02191721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 26
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 300 °C
Descriptions:
pubchem: Thelephoric acid is a member of benzofurans.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Thelephoric acid is a terphenylquinone pigment that is found in several fungi, such as Omphalotus subilludens and Polyozellus multiplex. Thelephoric acid has been shown to inhibit prolyl endopeptidase, an enzyme that has a role in processing proteins (specifically, amyloid precursor protein) in Alzheimer's disease. Chemicals that inhibit prolyl endopeptidase have attracted research interest due to their potential therapeutic effects. It is derived from atromentin, and its precursor can be from cyclovariegatin. Fragmentation patterns have suggested that polymers of thelephoric acid exists.
Compound: Levoglucosa
SMILES: O1C(O)[C@@H](O)[C@H](O)[C@H]([C@@H]1CO)O
InChIKey: WQZGKKKJIJFFOK-ZZWDRFIYSA-N
Synonyms: Levoglucosa, FM-602, levoglucosum, RefChem:24, GlyTouCan:G16038XU, CHEBI:37624, DTXCID801473565, G16038XU, 213-068-3, (2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal, 02833ISA66, 921-60-8, DTXSID101015237, L(-)-Glucose, L-glucose, LEVOGLUCOSE, L-glucopyranose, Hexopyranose #, (3S,4R,5R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol, (3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, Levoglucose (USAN/INN), SCHEMBL4975428, CHEMBL1873035, SCHEMBL17144263, CHEBI:37627, WQZGKKKJIJFFOK-ZZWDRFIYSA-N, AKOS006240451, NCGC00166014-01, 19982-85-5, G0226, D09924, Z-1071, Q23905983
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-glucopyranose is the L-enantiomer of glucopyranose. It is a L-glucose and a glucopyranose.
chebi: The <small>L</small>-enantiomer of glucopyranose.
chembl: LEVOGLUCOSE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 3,4-Flavandiol
SMILES: O1c2c(cccc2)C(O)C(C1c3ccccc3)O
InChIKey: XIMADJWJJOMVID-UHFFFAOYSA-N
Synonyms: 3,4-Flavandiol, 3,4-Dihydro-2-phenyl-2H-1-benzopyran-3,4-diol, EH726HE44D, 5023-02-9, DTXSID00964537, 2H-1-Benzopyran-3,4-diol, 3,4-dihydro-2-phenyl-, 3,4-dihydroxyflavan, RefChem:910653, DTXCID101514403, flavan-3,4-diol, UNII-EH726HE44D, 2-phenyl-3,4-dihydro-2H-1-benzopyran-3,4-diol, SCHEMBL170331, Q56439127
Theoretical properties:
molecular_formula: C15H14O3
molecular_weight: 242.27 g/mol
exact_mass: 242.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Leucocyanidin
SMILES: O1c2c(c(O)cc(c2)O)C(O)C(C1c3cc(O)c(O)cc3)O
InChIKey: SBZWTSHAFILOTE-UHFFFAOYSA-N
Synonyms: Leucocyanidin, Leucocyanidol, Leukocyanidine, Leucoanthocyanidol, 3,4-Cyanidiol, Procyanidol, Resivit, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol, CHEBI:15758, 3,3',4,4',5,7-flavanhexanol, 3,3',4,4',5,7-Flavanhexol, 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol, DTXSID80861994, flavanhexanol, leucodyanidol, RefChem:924666, 2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro, DTXCID101527034, 3,3',4,4',5,7-hexahydroflavane, 5,7,3,4-tetrahydroxyflavan-3',4'-diol, 480-17-1, 27015-21-0, NSC84278, NSC98945, 2-(3,4-dihydroxyphenyl)chromane-3,4,5,7-tetrol, 2,3-trans-3,4-trans-leucocyanidin, SCHEMBL285598, CHEMBL123809, SCHEMBL25894747, SCHEMBL29531793, SBZWTSHAFILOTE-UHFFFAOYSA-N, LMPK12020202, NSC-84278, NSC-98945, FL65777, 34540-64-2, 2-(3,4-Dihydroxyphenyl)-3,4,5,7-chromanetetrol, Q61014519
Theoretical properties:
molecular_formula: C15H14O7
molecular_weight: 306.27 g/mol
exact_mass: 306.07395278 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 131 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Leucocyanidin is a leucoanthocyanidin.
chembl: LEUCOCIANIDOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Leucocyanidin is a colorless chemical compound that is a member of the class of natural products known as leucoanthocyanidins.