JAZL/ChemGist-CHON huggingface dataset:
Compound: urolithin B
SMILES: O=c1oc2c(ccc(c2)O)c3c1cccc3
InChIKey: WXUQMTRHPNOXBV-UHFFFAOYSA-N
Synonyms: urolithin B, 1139-83-9, 6H-Dibenzo[b,d]pyran-6-one, 3-hydroxy-, 7-hydroxy-3,4-benzocoumarin, B1S2YM5F6G, 6H-Dibenzo(b,d)pyran-6-one, 3-hydroxy-, NSC-94726, DTXSID00150610, RefChem:546541, DTXCID1073101, 3-hydroxy-6H-benzo[c]chromen-6-one, 3-hydroxybenzo[c]chromen-6-one, 3-HYDROXY-6H-DIBENZO[B,D]PYRAN-6-ONE, MFCD00034338, 3-Hydroxyurolithin, CHEMBL1526978, 3-Hydroxy-benzo[c]chromen-6-one, SMR000125059, 3-HYDROXY-6H-BENZO(C)CHROMEN-6-ONE, 3-HYDROXY-6H-DIBENZO(B,D)PYRAN-6-ONE, urolithinB, Urolithin B?, NSC94726, 3-hydroxy-urolithin, NSC 94726, 3-Hydroxydibenzo-a-pyrone, UNII-B1S2YM5F6G, NCIOpen2_005982, Oprea1_202205, Oprea1_232259, CBDivE_012154, MLS000067644, MLS001049038, orb1308971, SCHEMBL4420540, SCHEMBL29369247, SCHEMBL29401241, CHEBI:166606, WXUQMTRHPNOXBV-UHFFFAOYSA-N, HMS2172E20, HMS3319J06, NP755, Urolithin B, >=95% (HPLC), ALBB-015663, BBL027918, BDBM50521706, NSC823879, s1321, SBB015144, STK086550, AKOS000274161, DS-9071, EBC-154054, NSC-823879, 3-HYDROXYDIBENZO-.ALPHA.-PYRONE, NCGC00245498-01, NCGC00245498-02, AC-34553, SY232456, DB-122720, HY-126307, CS-0101847, ST45027155, C22596, EN300-186402, 3-Hydroxy-6H-benzo[c]chromen-6-one, AldrichCPR, AE-473/30364012, F370681, Q18395107, Z57108866, 2-BIPHENYLCARBOXYLIC ACID, 2',4'-DIHYDROXY-, .DELTA.-LACTONE
Theoretical properties:
molecular_formula: C13H8O3
molecular_weight: 212.20 g/mol
exact_mass: 212.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Urolithin B is a member of coumarins and a urolithin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Urolithins are microflora metabolites of dietary ellagic acid derivatives, such as ellagitannins. They are produced in the gut, and found in the urine in the form of urolithin B glucuronide after absorption of ellagitannins-containing foods, such as pomegranate. During intestinal metabolism by bacteria, ellagitannins and punicalagins are converted to urolithins, which have unknown biological activity in vivo.
Ellagitannins exhibit low bioavailability and are transformed in the gut to ellagic acid and its microbiota metabolites. Urolithins are found in plasma mostly as glucuronides at low concentrations. Urolithins production is dependent on the gut microbiome enterotype. Individuals producing urolithins show a much higher abundance of the Clostridium leptum group of Firmicutes phylum than Bacteroides or Prevotella.
Compound: 6-Hydroxykynurenic acid
SMILES: O=C(O)c1nc2c(cc(O)cc2)c(c1)O
InChIKey: CQUUHDQRJWXDPY-UHFFFAOYSA-N
Synonyms: 6-Hydroxykynurenic acid, 3778-29-8, 6-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid, 4,6-Dihydroxy-2-quinolinecarboxylic acid, DTXSID80331521, 22HF379Q3C, RefChem:911911, DTXCID30282615, 4,6-dihydroxyquinoline-2-carboxylic acid, 2-Quinolinecarboxylic acid, 4,6-dihydroxy-, 4,6-Dihydroxyquinaldic acid, 6-Hydroxykynurenate, Quinaldic acid, 4,6-dihydroxy-, SureCN975885, SureCN4516264, SCHEMBL975885, CHEBI:2195, orb2277521, SCHEMBL4516264, 4,6-Dihydroxychinolin-2-carbonsaure, HY-N11978, DA-49934, 4,6-Dihydroxy-2-quinolinecarboxylic acid #, CS-0890225, C05663, C08480, H50598, Q18207933, 6-Hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid, 6-hydroxy4-oxo-1,4-dihydro-quinoline-2-carboxylic acid, 6-hydroxy-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid, 6-Oxidanyl-4-oxidanylidene-1H-quinoline-2-carboxylic acid, 1,4-Dihydro-6-hydroxy-4-oxo-2-quinolinecarboxylic acid, 9CI
Theoretical properties:
molecular_formula: C10H7NO4
molecular_weight: 205.17 g/mol
exact_mass: 205.03750770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 86.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 287 °C
Descriptions:
pubchem: 6-Hydroxykynurenic acid is a member of quinolines.
wikipedia: Hydroxykynurenic acid may refer to:

3-Hydroxykynurenic acid
6-Hydroxykynurenic acid
8-Hydroxykynurenic acid (xanthurenic acid)
Compound: 3396-99-4
SMILES: O1[C@H](OC)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O
InChIKey: HOVAGTYPODGVJG-PZRMXXKTSA-N
Synonyms: 3396-99-4, Methyl alpha-D-galactopyranoside, Methyl-galactopyranoside, (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol, ESJ6UY55QN, NSC-33684, Methyl-I+--D-galactose, RefChem:817620, 222-251-7, Methyl-alpha-D-galactopyranoside, (2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol, methyl |A-d-galactopyranoside, Methyl a-d-galactopyranoside, alpha-methyl-d-galactoside, Methyl alpha-D-galactoside, alpha-methylgalactoside, Methyl alpha-galactoside, Me-alpha-Gal, MFCD00064085, CHEBI:55507, alpha-methyl D-galactoside, Methyl-alpha-D-galactoside, Galactopyranoside, methyl, .alpha.-D-, methyl alpha-galactopyranoside, CHEMBL467773, alpha-methyl D-galactopyranoside, Methyl .alpha.-D-galactopyranoside, 1-O-Methyl-.alpha.-d-galactopyranoside, C7H14O6, .alpha.-D-Galactopyranoside, methyl, 1-o-methyl-alpha-d-galactopyranoside, AMG, methyl-a-d-galactopyranoside, .alpha.-Methyl-D-galactoside, Methyl .alpha.-D-galactoside, .alpha.-Methyl-D-galactopyranoside, 1-O-Methyl-alpha-D-galactopyranoside monohydrate, alpha-Methyl-D-galactopyranoside, alpha-D-GalpOMe, 4ndu, alpha-D-GalOMe, 1-O-methyl-alpha-D-galactopyranose, EINECS 222-251-7, NSC 33684, a-methyl-D-galactoside, UNII-ESJ6UY55QN, Epitope ID:150066, 1-Methyl-D-galactopyranoside, SCHEMBL505008, orb2944159, Methyl .alpha.-galactopyranoside, DTXSID30187575, Methyl alpha -D-galactopyranoside, 1-O-Methyl-galactoside monohydrate, Galactopyranoside, methyl, alpha-D-, BDBM50034081, AKOS016015049, DB02100, DS-6002, HY-W088238, MM10084, SY056715, methyl galactoside (1S,2R,3S,4R,5R)-, CS-0130438, M1047, NS00069874, D78224, M-3590, F324005, Q18344140, 1-O-Methyl-alpha-D-galactopyranoside monohydrate - Crude, METHYL | inverted exclamation mark-D-GALACTOPYRANOSIDE, 6BD947CC-7166-409C-84AA-2521D81B8BB5, Methyl alpha-D-galactopyranoside, purum, >=98.0% (sum of enantiomers, HPLC)
Theoretical properties:
molecular_formula: C7H14O6
molecular_weight: 194.18 g/mol
exact_mass: 194.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methyl alpha-D-galactoside is an alpha-D-galactoside having a methyl substituent at the anomeric position. It is a methyl D-galactoside, an alpha-D-galactoside and a monosaccharide derivative.
chebi: An α-<small>D</small>-galactoside having a methyl substituent at the anomeric position.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: This is a list of common chemical compounds with chemical formulae and CAS numbers, indexed by formula. This complements alternative listing at list of inorganic compounds.
Compound: Calycanthoside
SMILES: O=c1oc2c(OC)c(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)c(OC)cc2cc1
InChIKey: IKUQEFGEUOOPGY-QSDFBURQSA-N
Synonyms: Calycanthoside, 483-91-0, ISOFRAXIDIN-7-GLUCOSIDE, X9UV2YMM9C, Isofraxidin beta-D-glucoside, 6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, 6,8-Dimethoxy-7-(beta-D-glucopyranosyloxy)coumarin, 7-(beta-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-one, 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6,8-dimethoxy-, 6,8-dimethoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one, RefChem:123059, ISOFRAXIDIN .BETA.-D-GLUCOSIDE, 483-91-0A, 6,8-DIMETHOXY-7-(.BETA.-D-GLUCOPYRANOSYLOXY)COUMARIN, 2H-1-BENZOPYRAN-2-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-6,8-DIMETHOXY-, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-6,8-DIMETHOXY-2H-1-BENZOPYRAN-2-ONE, Isofraxidin 7-O-beta-D-Glucoside, C17H20O10, Isofraxidin-7-O-beta-D-glucoside, UNII-X9UV2YMM9C, orb1684721, DTXSID001031715, AAA48391, HY-N3524, AKOS032961731, EBC-615823, FS-9924, isofraxidin-7-O-beta-D-glucopyranoside, 6,8-Dimethoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one, 6,8-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one, DA-51553, CS-0023735, E88638, 6,8-dimethoxy-7-(beta-d-glucopyranosyloxy) coumarin, Q17324754, 6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one, 7-(ss-D-Glucopyranosyloxy)-6,8-dimethoxy-2H-1-benzopyran-2-one; Calycanthoside; 6,8-Dimethoxy-7-(ss-D-glucopyranosyloxy)coumarin; Isofraxidin 7-O-ss-D-Glucopyranoside; Isofraxidin ss-D-Glucoside, NCGC00385567-01!6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Theoretical properties:
molecular_formula: C17H20O10
molecular_weight: 384.3 g/mol
exact_mass: 384.10564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 144 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Isofraxidin-7-glucoside (calycanthoside) is a constituent of Eleutherococcus senticosus that is classified as a coumarin.  It is a glucoside of isofraxidin.
SMILES: o1c(-c2cc(O)cc(c2)O)c(-c3ccc(O)cc3)c4c1cc5O[C@H](c6ccc(O)cc6)[C@H](c5c4/C=C/c7cc(c(O)cc7)[C@H]8c9c%10c(O[C@@H]([C@H]%10c%11c([C@@H]8c%12ccc(O)cc%12)c(O)cc(O)c%11)c%13ccc(O)cc%13)cc(c9)O)c%14cc(O)cc(c%14)O
InChIKey: ZRYWKQSYNPQLCT-CTMVSHEZSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: Oc1cc(O)cc(c1)/C(=C\c2ccc(O)cc2)/[C@H](c3cc(O)cc(c3)O)[C@H](O)c4ccc(O)cc4
InChIKey: GCORPFHXPBERCR-WFRBMYQMSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: FFA60811
SMILES: O1c2c3c(cc(c2)O)C(O)C(c4ccc(O)cc4)c5c(C3C1c6ccc(O)cc6)cc(O)cc5O
InChIKey: LHUHHURKGTUZHU-UHFFFAOYSA-N
Synonyms: FFA60811
Theoretical properties:
molecular_formula: C28H22O7
molecular_weight: 470.5 g/mol
exact_mass: 470.13655304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 35
topological_polar_surface_area: 131 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O(c1ccc(/C=C/c2cc(O)cc(c2)O)cc1)C
InChIKey: IHVRWFJGOIWMGC-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: RESVERATROL 4'-METHYL ETHER is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O(c1c(ccc(c1)O)/C=C/c2cc(O)cc(c2)O)C
InChIKey: CFQSTARVCGBYNJ-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O(c1c(OC)ccc(c1)/C=C/c2cc(O)cc(c2)O)C
InChIKey: WHKSEHKYYXHCTA-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: RHAPONTIGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O1C(Oc2cc(O)cc(c2)C3c4c(cc(O)cc4OC3c5ccc(O)cc5)C6c7c(cc(O)cc7OC6c8ccc(O)cc8)/C=C/c9ccc(O)cc9)C(O)C(O)C(C1CO)O
InChIKey: SZKVNSODIJRAET-DAFODLJHSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O1[C@@H](Oc2cc(O)cc(c2)/C=C/c3cc(OC)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: KLPUXMNQDCUPNO-DXKBKAGUSA-N
Theoretical properties:
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: 3,4,8-trimethoxyphenanthrene-2,5-diol
SMILES: O(c1c(OC)c(O)cc2c1c3c(O)ccc(c3cc2)OC)C
InChIKey: RWWKZMYUOWSSPW-UHFFFAOYSA-N
Synonyms: 3,4,8-trimethoxyphenanthrene-2,5-diol, RefChem:90970, CHEMBL1085553, SCHEMBL23203412, DTXSID401031824, Q18353086
Theoretical properties:
molecular_formula: C17H16O5
molecular_weight: 300.30 g/mol
exact_mass: 300.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 68.2 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: 3,4,8-Trimethoxyphenanthrene-2,5-diol is one of the 17 phenanthrenes found in the extract of the stems of the orchid Dendrobium nobile.
Compound: plicatol A
SMILES: O(c1c(OC)c2c(c(O)ccc2)c3c1cc(O)cc3OC)C
InChIKey: DRZYTLJQXLHYME-UHFFFAOYSA-N
Synonyms: plicatol A, 278605-75-7, 4,9,10-trimethoxyphenanthrene-2,5-diol, B42H8CY2UC, CHEMBL438339, orb2893363, DTXSID101031825, 4,9,10-Trimethoxy-2,5-phenanthrenediol, 2,5-Phenanthrenediol, 4,9,10-trimethoxy-, Q18389028
Theoretical properties:
molecular_formula: C17H16O5
molecular_weight: 300.30 g/mol
exact_mass: 300.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PLICATOL A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Plicatol A is one of the three phenanthrenes that can be isolated from the stems of the orchid Dendrobium plicatile.
Compound: Moscatin
SMILES: O(c1c2c3c(O)cccc3ccc2cc(c1)O)C
InChIKey: LVOCAIKGDCMNNK-UHFFFAOYSA-N
Synonyms: Moscatin, 108335-06-4, 4-methoxyphenanthrene-2,5-diol, FUC1N75GST, 2,5-Phenanthrenediol, 4-methoxy-, DTXSID90148506, RefChem:159821, DTXCID5070997, Plicatol B, 4-METHOXY-2,5-PHENANTHRENEDIOL, UNII-FUC1N75GST, CHEMBL448260, orb1684399, SCHEMBL28420467, SCHEMBL30694958, HY-N5035, IEA33506, 4-methoxy-2,5-dihydroxyphenanthrene, AKOS040760573, FS-8085, 2,5-dihydroxyl-4-methoxyl-phenanthrene, DA-55642, CS-0032147, E88861, Q18389031
Theoretical properties:
molecular_formula: C15H12O3
molecular_weight: 240.25 g/mol
exact_mass: 240.078644241 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:
chembl: MOSCATIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Plicatol B is one of the three phenanthrenes that can be isolated from the stems of the orchid Flickingeria fimbriata. It can also be isolated from Dendrobium densiflorum, D. loddigesii, D. moschatum, D. rotundatum and Bulbophyllum kwangtungense
Compound: Rotundatin
SMILES: O(c1c2-c3c(O)cccc3C(O)Cc2cc(c1)O)C
InChIKey: FRNDIOQCIXBSFC-UHFFFAOYSA-N
Synonyms: Rotundatin, 144506-16-1, 4-Methoxy-9,10-dihydrophenanthrene-2,5,9-triol, 278608-08-5, Plicatol C, orb1684256, SCHEMBL29371047, DTXSID801031826, HY-N5061, AKOS040760680, FS-7189, DA-57526, CS-0032232, E88986
Theoretical properties:
molecular_formula: C15H14O4
molecular_weight: 258.27 g/mol
exact_mass: 258.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Gymnopusin
SMILES: O(c1c(OC)c(O)cc2c1c3c(c(OC)c2)cc(O)cc3)C
InChIKey: GIVSZLKTIBWYRM-UHFFFAOYSA-N
Synonyms: Gymnopusin, U8AQ3SG7TD, 113476-61-2, 3,4,9-Trimethoxy-2,7-phenanthrenediol, 3,4,9-TRIMETHOXYPHENANTHRENE-2,7-DIOL, DTXSID501031827, RefChem:910578, DTXCID201516826, 2,7-dihydroxy-3,4,9-trimethoxyphenanthrene, UNII-U8AQ3SG7TD, 2,7-Phenanthrenediol, 3,4,9-trimethoxy-, orb2813834, CHEMBL2208383
Theoretical properties:
molecular_formula: C17H16O5
molecular_weight: 300.30 g/mol
exact_mass: 300.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: GYMNOPUSIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Gymnopusin is a phenanthrenediol produced by the orchid Bulbophyllum gymnopus. It is also found in Bulbophyllum reptans and Maxillaria densa.
Compound: 7-hydroxy-2,3,4,8-tetramethoxyphenanthrene
SMILES: O(c1c(OC)c(OC)cc2c1c3c(c(OC)c(O)cc3)cc2)C
InChIKey: JILKBZSAOHQOQD-UHFFFAOYSA-N
Synonyms: 7-hydroxy-2,3,4,8-tetramethoxyphenanthrene, 1,5,6,7-tetramethoxyphenanthren-2-ol, RefChem:106129, CHEMBL3634641, SCHEMBL27931292, DTXSID901031829, 2-hydroxy-1,5,6,7-tetramethoxyphenanthrene, Q18349297
Theoretical properties:
molecular_formula: C18H18O5
molecular_weight: 314.3 g/mol
exact_mass: 314.11542367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 57.2 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: 7-Hydroxy-2,3,4,8-tetramethoxyphenanthrene is one of several phenanthrenes contained in the rhizome of Dioscorea communis.
Compound: 5alpha-Dihydrodeoxycorticosterone
SMILES: O=C1C[C@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)CO)CC4)(C)CC3)CC2)(C)CC1
InChIKey: USPYDUPOCUYHQL-KVHKMPIWSA-N
Synonyms: 5alpha-Dihydrodeoxycorticosterone, 298-36-2, 5alpha-Pregnan-21-ol-3,20-dione, Pregnane-3,20-dione, 21-hydroxy-, (5alpha)-, 5alpha-Pregnane-3,20-dione, 21-hydroxy-, 5.alpha.-Pregnan-21-ol-3,20-dione, CHEBI:81468, RefChem:103514, (5alpha)-21-hydroxypregnane-3,20-dione, Allopregnane-21-ol-3,20-dione, 21-Hydroxy-5alpha-pregnane-3,20-dione, dihydrodeoxycorticosterone, 5alpha-Dihydro-11-deoxycorticosterone, 5|A-Dihydrodeoxycorticosterone, J7LXT59G72, 5A-PREGNAN-21-OL-3-20-DIONE CRYSTALLINE, UNII-J7LXT59G72, (5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, 5?-Dihydrodeoxycorticosterone, 21-Hydroxypregnane-3,20-dione, 21-Hydroxypregnane-3,20-dione #, 51-Dihydrodeoxycorticosterone, SCHEMBL19584783, DTXSID40952236, USPYDUPOCUYHQL-KVHKMPIWSA-N, 5a-pregnane-21-ol-3,20-dione, EX-A14912, HY-W743870, C18040, H55135, 5.ALPHA.-DIHYDRO-11-DEOXYCORTICOSTERONE, (5.ALPHA.)-21-HYDROXYPREGNANE-3,20-DIONE, 21-HYDROXY-5.ALPHA.-PREGNANE-3,20-DIONE, 5.ALPHA.-PREGNANE-3,20-DIONE, 21-HYDROXY-, Q18210879
Theoretical properties:
molecular_formula: C21H32O3
molecular_weight: 332.5 g/mol
exact_mass: 332.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5alpha-dihydrodeoxycorticosterone is a 3-oxo-5alpha-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has a role as an anticonvulsant, a GABA modulator and a progesterone receptor agonist. It is a 3-oxo-5alpha-steroid, a primary alpha-hydroxy ketone, a mineralocorticoid, a 21-hydroxy steroid and a 20-oxo steroid. It is functionally related to an 11-deoxycorticosterone. It derives from a hydride of a 5alpha-pregnane.
chebi: A 3-oxo-5α-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond.
wikipedia: 3α,5α-Tetrahydrocorticosterone (3α,5α-THB), or simply tetrahydrocorticosterone (THB or THCC), is an endogenous glucocorticoid hormone.
Compound: phenanthren-1-ol
SMILES: Oc1c2c(c3c(cccc3)cc2)ccc1
InChIKey: GTBXZWADMKOZQJ-UHFFFAOYSA-N
Synonyms: phenanthren-1-ol, 1-Hydroxyphenanthrene, 1-Phenanthrol, 1-Phenanthrenol, 2433-56-9, Y1FTF7MUY7, DTXSID90872758, NSC-44471, CHEBI:27528, RefChem:907638, DTXCID20820348, 1-Hydroxy-phenanthrene, 30774-95-9, 1-Phenanthrenol; 1-Hydroxyphenanthrene; NSC 44471;, phenanthrol, GTBXZWADMKOZQJ-UHFFFAOYSA-N, NSC 44471, UNII-Y1FTF7MUY7, SCHEMBL60533, SCHEMBL218498, SCHEMBL29389852, SCHEMBL29689075, GTBXZWADMKOZQJ-UHFFFAOYSA-, MSK4376, NSC44471, AKOS006272746, FP26864, AI3-24096, DB-046405, NS00077134, G68461, F983392, Q18343391, InChI=1/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H
Theoretical properties:
molecular_formula: C14H10O
molecular_weight: 194.23 g/mol
exact_mass: 194.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-phenanthrol is a phenanthrol. It has a role as a mouse metabolite.
wikipedia: 1-Hydroxyphenanthrene is a phenanthrol and a human metabolite of phenanthrene that can be detected in urine of persons exposed to PAHs.
It can also be used as a marker for PAH pollution measured in marine fish bile.
The model fungus Cunninghamella elegans produces, in the case of the biodegradation of phenanthrene, a glucoside conjugate of 1-hydroxyphenanthrene (phenanthrene 1-O-beta-glucose).
SMILES: Oc1c2c(cc(c1)O)CC(c3ccc(O)cc3)=C([C@@H]2c4cc(O)cc(c4)O)c5ccc(O)cc5
InChIKey: ZUOFIYSMCLKBAS-NDEPHWFRSA-N
Theoretical properties:
molecular_formula: C28H22O6
molecular_weight: 454.5 g/mol
exact_mass: 454.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 34
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: Oc1c2c(/C(=C/c3ccc(O)cc3)/[C@H]([C@@H]2c4ccc(O)cc4)c5cc(O)cc(c5)O)cc(c1)O
InChIKey: BIQMSWPBPAKGSE-PBSLAQMISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An indane-derived stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O(c1cc(O)cc(c1)/C=C/c2ccc(O)cc2)C
InChIKey: KUWZXOMQXYWKBS-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A stilbenoid that is <i>trans</i>-resveratrol in which one of the <em>meta</em>-hydroxy groups is converted to the corresponding methyl ether.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.