JAZL/ChemGist-CHON huggingface dataset:
Compound: N-(2-Hydroxyethyl)octadecanamide
SMILES: O=C(NCCO)CCCCCCCCCCCCCCCCC
InChIKey: OTGQIQQTPXJQRG-UHFFFAOYSA-N
Synonyms: N-(2-Hydroxyethyl)octadecanamide, 111-57-9, N-stearoylethanolamine, Stearic ethanolamide, N-(Hydroxyethyl)stearamide, OCTADECANAMIDE, N-(2-HYDROXYETHYL)-, Monoethanolamine stearic acid amide, 03XV449Q24, DTXSID9042178, RefChem:825493, DTXCID7022178, Stearoyl ethanolamide, Stearoylethanolamide, N-(2-Hydroxyethyl)stearamide, Stearamide MEA, Stearic monoethanolamide, Stearic acid monoethanolamide, Stearamyl, Stearoyl-ethanolamine, Cycloamide SM, Comperlan HS, Stearoylmonoethanolamide, Stearoylethanolamine, Stearic ethylolamide, Marlamid M 18, Ceramid, Clindrol 200-MS, Loramine S 280, Stearic monoethanolamine, Stearoyl-EA, Stearoyl monoethanolamide, N-(octadecanoyl)ethanolamine, NSC 3377, N-(Octadecanoyl)-ethanolamine, CHEMBL171447, NSC-3377, MFCD00045971, 8038-89-9, Mackamide SMA, Monamid S, UNII-03XV449Q24, Amidex SME, Witcamide 70, EINECS 203-883-2, Alkamide S-280, INCROMIDE SMEA, Rewomid S 280, 1:1 Stearamide MEA, octadecanoyl ethanolamide, N-octadecanoylethanolamine, Stearic Acid Ethanolamide, N-octadecanoyl ethanolamine, Stearamide-MEA (1:1), EC 203-883-2, N-(otadecanoyl)-ethanolamine, SCHEMBL50178, GTPL3621, orb1707816, N-(2-hydroxyethyl)stearoylamide, CHEBI:85299, NSC3377, STEARAMIDE MONOETHANOLAMINE, Stearamide, N-(2-hydroxyethyl)-, HMS3649H17, N-(2-Hydroxyethyl)-octadecanamide, NAE 18:0, NSC52619, BDBM50074620, EBC-12042, LMFA08040051, NAE(18:0), NSC-52619, STL454871, AKOS002676465, FS171406, MS-24898, SEA, Octadecanoic acid (2-hydroxy-ethyl)-amide, DB-040991, HY-113015, Stearoyl ethanolamide, >=98%, crystalline, CS-0059359, NS00003181, G12117, EN300-18537220, SR-01000946662, SR-01000946662-1, Q15427850, Z3222444503, N-(2-Hydroxyethyl)stearamide;Octadecanamide, N-(2-hydroxyethyl)-;Stearic acid monoethanolamide
Theoretical properties:
molecular_formula: C20H41NO2
molecular_weight: 327.5 g/mol
exact_mass: 327.313729551 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 18
heavy_atom_count: 23
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 98.5 °C
Descriptions:
pubchem: N-(octadecanoyl)ethanolamine is an N-acylethanolamine 18:0 that is the ethanolamide of octadecanoic acid. It is functionally related to an octadecanoic acid.
chebi: An <em>N</em>-acylethanolamine 18:0 that is the ethanolamide of octadecanoic acid.
chembl: N-(2-HYDROXYETHYL)STEARAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Stearoylethanolamide (SEA) is an endocannabinoid neurotransmitter.
Stearoylethanolamide (C20H41NO2; 18:0), also called N-(octadecanoyl)ethanolamine, is an N-acylethanolamine and the ethanolamide of octadecanoic acid (C18H36O2; 18:0) and ethanolamine (MEA: C2H7NO), and functionally related to an octadecanoic acid.
Levels of SEA correlate with changes in pain intensity, indicating this SEA change, reflect the pain reduction effects of IPRP.
SMILES: O=C(O)/C=C/CCCCCCCO
InChIKey: QHBZHVUGQROELI-SOFGYWHQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An ω-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has <i>E</i> configuration. It is a component of royal jelly.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 3-HYDROXYOCTANOIC ACID
SMILES: O=C(O)CC(O)CCCCC
InChIKey: NDPLAKGOSZHTPH-UHFFFAOYSA-N
Synonyms: 3-HYDROXYOCTANOIC ACID, 14292-27-4, 3-hydroxycaprylic acid, Octanoic acid, 3-hydroxy-, 3-hydroxy-octanoic acid, 8M44B02CSJ, beta-hydroxyoctanoic acid, CHEBI:37098, DTXSID00864487, RefChem:911418, DTXCID30812996, 872-032-0, 88930-08-9, (+/-)-3-Hydroxyoctanoic acid, 3-hydroxy caprylic acid, Octanoic acid,3-hydroxy-, MFCD00133277, DL-beta-Hydroxycaprylic acid, 3-HYDROXYOCTANOICACID, UNII-8M44B02CSJ, 3-Hydroxycaprylic Acid; ss-Hydroxyoctanoic Acid; (+/-)-3-Hydroxyoctanoic Acid, 3-OH octanoic acid, 3-OH-caprylic acid, beta-OH-caprylic acid, beta-OH-octanoic acid, beta-hydroxycaprylic acid, SCHEMBL112858, orb1297921, SCHEMBL1361130, .BETA.-HYDROXYOCTANOIC ACID, 3HO, IBA79686, NDA93008, PAA29227, UBA98772, LMFA01050021, AKOS011680663, EBC-615312, PD077430, SY185981, TS-10038, (+/-)-3-Hydroxyoctanoic acid, >=97%, 3-HYDROXYOCTANOIC ACID, (+/-)-, HY-113058, CS-0059460, EN300-79364, C20793, F87768, F614433, Q15410154, Z982131990, 56D53B3D-0070-413F-9F5E-C9D4528A9786
Theoretical properties:
molecular_formula: C8H16O3
molecular_weight: 160.21 g/mol
exact_mass: 160.109944368 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 11
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-hydroxyoctanoic acid is an 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves. It is a 3-hydroxy monocarboxylic acid, a medium-chain fatty acid and a 3-hydroxy fatty acid. It is functionally related to an octanoic acid. It is a conjugate acid of a 3-hydroxyoctanoate.
chebi: An 8-carbon, β-hydroxy fatty acid which may be a marker for primary defects of β-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves.
wikipedia: 3-Hydroxyoctanoic acid is a beta-hydroxy acid that is naturally produced in humans, other animals, and plants.
3-Hydroxyoctanoic acid is the primary endogenous agonist of hydroxycarboxylic acid receptor 3 (HCA3), a G protein-coupled receptor protein which is encoded by the human gene HCAR3. In plants, signalling chemical emitted by the orchid Cymbidium floribundum and recognized by Japanese honeybees (Apis cerana japonica).
Compound: 3-Hydroxydecanoic acid
SMILES: O=C(O)CC(O)CCCCCCC
InChIKey: FYSSBMZUBSBFJL-UHFFFAOYSA-N
Synonyms: 3-Hydroxydecanoic acid, 14292-26-3, Myrmicacin, 3-HYDROXYCAPRIC ACID, Decanoic acid, 3-hydroxy-, 3-Hydroxy-decanoic acid, beta-Hydroxydecanoic acid, 3-HDA, beta-hydroxycapric acid, IGH24U4AMF, 33044-91-6, (+-)-3-Hydroxydecanoic acid, CHEBI:132983, DTXSID40864486, .BETA.-HYDROXYDECANOIC ACID, (RS)-3-HYDROXYDECANOIC ACID, 122807-77-6, RefChem:502550, DTXCID70812995, 3-HYDROXYDECANOIC ACID, (+-)-, 5561-87-5, Decanoic acid,3-hydroxy-, rac 3-Hydroxydecanoic Acid, (+/-)-3-Hydroxydecanoic acid, MFCD00133275, Decanoic acid, 3-hydroxy-, (+-)-, (+/-)-3-Hydroxy-decanoic Acid, CHEMBL4448230, 3-HYDROXYDECANOICACID, 3-hydroxy capric acid, UNII-IGH24U4AMF, D,L-B-Hydroxycapric Acid, DL-beta-Hydroxycapric acid, 3-OH-C10, D,L-?-Hydroxycapric acid, SCHEMBL155391, ( inverted exclamation markA)-3-Hydroxydecanoic acid, 3-Hydroxycapric acid (NIST), GTPL5848, orb1299704, orb1740047, SCHEMBL10698941, SCHEMBL12482881, MSK1784, BDBM50511005, LMFA01050153, AKOS011680873, FR27450, SB47848, SS-4996, PD052101, SY115784, (+/-)-3-Hydroxydecanoic acid, >=98%, 3-HYDROXYDECANOIC ACID, (+/-)-, HY-113057, CS-0059457, NS00014718, A10886, Q15425812, A74EFF12-378B-4657-9726-F37DBE2A9013, 120659-40-7
Theoretical properties:
molecular_formula: C10H20O3
molecular_weight: 188.26 g/mol
exact_mass: 188.14124450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 13
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-hydroxydecanoic acid is a medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group. It has a role as an antimitotic and an Escherichia coli metabolite. It is a medium-chain fatty acid and a 3-hydroxy fatty acid. It is functionally related to a decanoic acid. It is a conjugate acid of a 3-hydroxydecanoate.
chebi: A medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 10-Hydroxydecanoic acid is a specialized saturated fatty acid that is a minor constituent of royal jelly. It was discovered in 1957.
The enzyme omega-hydroxydecanoate dehydrogenase is capable of oxidising the hydroxy group to give the corresponding aldehyde:
Compound: 3,11-dihydroxydodecanoic Acid
SMILES: O=C(O)CC(O)CCCCCCCC(O)C
InChIKey: VKFCFBZYXIQAIJ-UHFFFAOYSA-N
Synonyms: 3,11-dihydroxydodecanoic Acid, 3,11-Dihydroxydodecaneoic acid, SCHEMBL23528833, CHEBI:184951, DTXSID201045526, Q15410161
Theoretical properties:
molecular_formula: C12H24O4
molecular_weight: 232.32 g/mol
exact_mass: 232.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 10
heavy_atom_count: 16
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,11-Dihydroxydodecaneoic acid is a carbonyl compound.
wikipedia: 3,11-Dihydroxydodecanoic acid is a chemical found in royal jelly.
Compound: 3,10-dihydroxydecanoic Acid
SMILES: O=C(O)CC(O)CCCCCCCO
InChIKey: WXCLDXYQUQDNDB-UHFFFAOYSA-N
Synonyms: 3,10-dihydroxydecanoic Acid, RefChem:90555, 3,10-Dihydroxydecanoate, 762-05-0, NH45AUS94M, Decanoic acid, 3,10-dihydroxy-, UNII-NH45AUS94M, 3,10-dihy-droxydecanoic acid, SCHEMBL9136460, SCHEMBL18487145, CHEBI:186714, LMFA01050429, SY311139, Q15410162
Theoretical properties:
molecular_formula: C10H20O4
molecular_weight: 204.26 g/mol
exact_mass: 204.13615911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 14
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,10-dihydroxydecanoic acid is a carbonyl compound.
wikipedia: 3,10-Dihydroxydecanoic acid is a chemical found in royal jelly.
Compound: Vincaminol
SMILES: O[C@]1(n2c3c(cccc3)c4c2[C@H]5N(CCC[C@]5(C1)CC)CC4)CO
InChIKey: YCXHPBHFOLIYEB-AABGKKOBSA-N
Synonyms: Vincaminol, S4D53C4NN7, 3382-95-4, DTXSID80955408, RefChem:1050126, DTXCID401383403, (3alpha,14beta,16alpha)-14,15-Dihydro-14-hydroxyeburnamenine-14-methanol, (3-alpha,14-beta,16-alpha)-14,15-Dihydro-14-hydroxyeburnamenine-14-methanol, UNII-S4D53C4NN7, SCHEMBL20475543, Eburnamenine-14-methanol, 14,15-dihydro-14-hydroxy-, (3-alpha,14-beta,16-alpha)-, Eburnamenine-14-methanol, 14,15-dihydro-14-hydroxy-, (3.alpha.,14.beta.,16.alpha.)-, Q15088360, 14alpha-(Hydroxymethyl)-3alpha,16alpha-14,15-dihydroeburnamenin-14beta-ol, (3.ALPHA.,14.BETA.,16.ALPHA.)-14,15-DIHYDRO-14-HYDROXYEBURNAMENINE-14-METHANOL
Theoretical properties:
molecular_formula: C20H26N2O2
molecular_weight: 326.4 g/mol
exact_mass: 326.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 48.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Vincaminol (C20H26N2O2) is a chemical that is a part of the Vinca alkaloid group, which were discovered in the 1950s and are derived from Vinca minor (periwinkle). Vincaminol is not as well known as some of the other Vinca alkaloids such as vinblastine, vinorelbine, vincristine, and vindesine, which are the most medically useful Vinca alkaloids.
Compound: Vineridine
SMILES: O=C1Nc2cc(OC)ccc2[C@@]13[C@@H]4N(C[C@H]5[C@@H](OC=C([C@H]5C4)C(=O)OC)C)CC3
InChIKey: SRKHGHLMEDVZRX-PNGOUSOWSA-N
Synonyms: Vineridine, Isocaboxine A, Vineridin, 3489-06-3, 7-Epivinerine, methyl (1S,4aS,5aR,6S,10aS)-6'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate, Formosanan-16-carboxylic acid, 11-methoxy-19-methyl-2-oxo-, methyl ester, (3-beta,7-alpha,19-alpha,20-alpha)-, methyl (1S,4aS,5aR,6S,10aS)-6'-methoxy-1-methyl-2'-oxospiro(1,4a,5,5a,7,8,10,10a-octahydropyrano(3,4-f)indolizine-6,3'-1H-indole)-4-carboxylate, RefChem:194285, RAK4CV25QT, (3beta,7S,20alpha)-11-Methoxy-19alpha-methyl-2-oxoformosanan-16-carboxylic acid methyl ester, (1'S,3S,4a'S,5a'R,10a'S)-methyl 6-methoxy-1'-methyl-2-oxo-1',4a',5',5a',7',8',10',10a'-octahydrospiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, UNII-RAK4CV25QT, orb2279440, SCHEMBL29384909, DTXSID90956365, AKOS030495507, Q15088388, FORMOSANAN-16-CARBOXYLIC ACID, 11-METHOXY-19-METHYL-2-OXO-, METHYL ESTER, (3.BETA.,7.ALPHA.,19.ALPHA.,20.ALPHA.)-, Methyl (1'S,3S,4a'S,5a'R,10a'S)-6-methoxy-1'-methyl-2-oxo-4a',5',5a',7',8',10a'-hexahydro-1'H,10'H-spiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, Methyl 2-hydroxy-11-methoxy-19alpha-methyl-3beta,7alpha,20alpha-1,2-didehydroformosanan-16-carboxylate, SPIRO(3H-INDOLE-3,6(4AH)-(1H)PYRANO(3,4-F)INDOLIZINE)-4-CARBOXYLIC ACID, 1,2,5,5A,7,8,10,10A-OCTAHYDRO-6-METHOXY-1-METHYL-2-OXO-, METHYL ESTER, (1S,3S,4AS,5AR,10AS)-, SPIRO(3H-INDOLE-3,6(4AH)-(1H)PYRANO(3,4-F)INDOLIZINE)-4-CARBOXYLIC ACID, 1,2,5,5A,7,8,10,10A-OCTAHYDRO-6-METHOXY-1-METHYL-2-OXO-, METHYL ESTER, (1S-(1.ALPHA.,4A.ALPHA.,5A.BETA.,6.ALPHA.,10A.ALPHA.))-
Theoretical properties:
molecular_formula: C22H26N2O5
molecular_weight: 398.5 g/mol
exact_mass: 398.18417193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 77.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Vineridine (vineridin) is a vinca alkaloid.
SMILES: O=C(OC)C1=C2Nc3ccccc3C24C5N(C\C(\C1C5)=C/C)CC4
InChIKey: AGZMFTKKLPHOMT-KGVSQERTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group.
Compound: Boonein
SMILES: O=C1OCC[C@@H]2[C@H]1[C@H]([C@@H](O)C2)C
InChIKey: WJMOFJJTTHNUOH-DKXJUACHSA-N
Synonyms: Boonein, 85502-19-8, (4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta(c)pyran-1-one, (4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one, RefChem:120955, WC2BAD993T, UNII-WC2BAD993T, (4aS,6S,7R,7aS)-Hexahydro-6-hydroxy-7-methylcyclopenta(C)pyran-1(3H)-one, Cyclopenta(C)pyran-1(3H)-one, hexahydro-6-hydroxy-7-methyl-, (4as-(4aalpha,6alpha,7alpha,7aalpha))-, SCHEMBL423461, DTXSID601045528, Q15410294, CYCLOPENTA(C)PYRAN-1(3H)-ONE, HEXAHYDRO-6-HYDROXY-7-METHYL-, (4AS-(4A.ALPHA.,6.ALPHA.,7.ALPHA.,7A.ALPHA.))-
Theoretical properties:
molecular_formula: C9H14O3
molecular_weight: 170.21 g/mol
exact_mass: 170.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Boonein is an iridoid isolated from Alstonia boonei, a medicinal tree of West Africa.
SMILES: O=C(OC)C1C23c4c(cccc4)NC25OC(C3)N6C5CC1/C(=C\C)/C6
InChIKey: BDXYPHKGNUGUFG-JYOAFUTRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A natural product with formula C<small><sub>20</sub></small>H<small><sub>22</sub></small>N<small><sub>2</sub></small>O<small><sub>3</sub></small> that is the member of the akuammiline family of alkaloids, first isolated in 1965 from the leaves of <em>Alstonia scholaris</em>.
Compound: Scholarine
SMILES: O=C(OC)C1=C2Nc3c(OC)cccc3[C@]24[C@H]5N(C[C@H]([C@@H]1C5)[C@@H](O)C)CC4
InChIKey: FNDWOLJMJUSGOB-CSXNJMRASA-N
Synonyms: Scholarine, CHEMBL523826, SCHEMBL28597289, DTXSID701045507
Theoretical properties:
molecular_formula: C21H26N2O4
molecular_weight: 370.4 g/mol
exact_mass: 370.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 71 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: Scholarine is an alkaloid isolated initially from Alstonia scholaris by Banerji and Siddhanta. Subsequently, it was obtained  from the West African tree Alstonia boonei.  The derivative N-Formylscholarine has been isolated from the fruit pods of Alstonia scholaris.
SMILES: O=C(OC)C1([C@H]2N3[C@H](C4Nc5c(C4C2)cccc5)C[C@H]1/C(=C/C)/C3)CO
InChIKey: OFQWNEQERHWDMW-MHZKAKLGSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Dihydrokanakugiol
SMILES: O=C(c1c(OC)c(OC)c(OC)c(c1O)OC)CCc2ccccc2
InChIKey: NTAJFHWMQLZQMI-UHFFFAOYSA-N
Synonyms: Dihydrokanakugiol, 117842-21-4, 1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenylpropan-1-one, UF83QKJ2CR, 1-Propanone, 1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenyl-, UNII-UF83QKJ2CR, SCHEMBL29929379, SCHEMBL29929467, ACon1_001849, DTXSID50151930, CHEBI:178406, 1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenyl-1-propanone, LMPK12120563, NCGC00180078-01, BRD-K31635525-001-01-5, Q15410929
Theoretical properties:
molecular_formula: C19H22O6
molecular_weight: 346.4 g/mol
exact_mass: 346.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 25
topological_polar_surface_area: 74.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydrokanakugiol is a member of chalcones.
wikipedia: Dihydrokanakugiol is a dihydrochalcone isolated from Lindera lucida.
Compound: Alnetin
SMILES: O=c1c2c(oc(c1)-c3ccccc3)c(OC)c(OC)c(c2O)OC
InChIKey: VOLPCZWHFBZDQT-UHFFFAOYSA-N
Synonyms: Alnetin, 5-Hydroxy-6,7,8-trimethoxy-2-phenyl-4H-1-benzopyran-4-one, 3151-82-4, 2L2Y6EHL5E, 5-hydroxy-6,7,8-trimethoxyflavone, 5-Hydroxy-6,7,8-trimethoxy-2-phenyl-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-6,7,8-trimethoxy-2-phenyl-, UNII-2L2Y6EHL5E, SCHEMBL26112503, DTXSID20185409, LMPK12111433, FLAVONE, 5-HYDROXY-6,7,8-TRIMETHOXY-, Q15410228
Theoretical properties:
molecular_formula: C18H16O6
molecular_weight: 328.3 g/mol
exact_mass: 328.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 74.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Alnetin is a flavone isolated from Lindera lucida.
SMILES: O=C1C(OC)=C(OC)C(C1=C(OC)/C=C/c2ccccc2)=O
InChIKey: KXRUALBXWXRUTD-MDZDMXLPSA-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: Hispidulin
SMILES: O=c1c2c(O)c(OC)c(O)cc2oc(c1)-c3ccc(O)cc3
InChIKey: IHFBPDAQLQOCBX-UHFFFAOYSA-N
Synonyms: Hispidulin, 1447-88-7, Dinatin, Scutellarein 6-methyl ether, 4',5,7-Trihydroxy-6-methoxyflavone, 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-, Salvitin, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one, NSC 122415, NSC-122415, N7F61604C2, CHEBI:75902, DTXSID30162786, 4',5,7-trihydroxy-6-methoxy-flavone, RefChem:38925, DTXCID7085277, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one, 6-O-Methylapigenin, MFCD00143504, TCMDC-123942, NSC122415, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one, Flavone, 4',5,7-trihydroxy-6-methoxy-, CHEMBL293776, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one, 6-methoxyapigenin, Hispidulin?, CCRIS 8484, 6-methoxy apigenin, HISPEDULIN, Hispidulin (Standard), 6-O-methylscutellarein, Oprea1_873387, MLS000728540, SCHEMBL514926, Hispidulin - Bio-X trade mark, MEGxp0_000683, orb1296134, orb3139886, Hispidulin, >=98% (HPLC), SCHEMBL29458970, UNII-N7F61604C2, ACon1_000933, cid_5281628, HY-N1950R, PubChem SID: 26725244, IHFBPDAQLQOCBX-UHFFFAOYSA-N, 4',7-Trihydroxy-6-methoxyflavone, HMS2223A03, HMS3344G13, HMS3868N13, HY-N1950, Flavone,5,7-trihydroxy-6-methoxy-, BDBM50049395, LMPK12111159, s3296, ZB1763, 4?,5,7-Trihydroxy-6-methoxyflavone, AKOS004110694, 5,7,4''-Trihydroxy-6-methoxyflavone, CS-6502, DB14008, EBC-457091, FH73251, NCGC00167728-01, NCGC00167728-02, NCGC00169216-01, AC-34245, AS-78830, BH300089, DA-74175, NCI60_000530, SMR000445653, ST024778, SY121814, NS00069992, BRD-K72066874-001-01-0, Q15410994, 5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6-methoxy-chromen-4-one, 4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one #, 4H-1-Benzopyran-4-one, 5, 7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-, HUL
Theoretical properties:
molecular_formula: C16H12O6
molecular_weight: 300.26 g/mol
exact_mass: 300.06338810 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:
pubchem: Hispidulin is a monomethoxyflavone that is scutellarein methylated at position 6. It has a role as an antioxidant, an antineoplastic agent, an anticonvulsant, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a monomethoxyflavone and a trihydroxyflavone. It is functionally related to a scutellarein.
chebi: A monomethoxyflavone that is scutellarein methylated at position 6.
chembl: HISPIDULIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hispidulin is a naturally occurring flavone with potential antiepileptic activity in rats and gerbils. It is found in plants including Grindelia argentina, Arrabidaea chica, Saussurea involucrate, Crossostephium chinense, Artemisia, and Salvia.
Compound: 5'-methoxyhydnocarpin
SMILES: O=c1c2c(oc(c1)-c3cc4O[C@H](c5cc(OC)c(O)cc5)[C@@H](CO)Oc4c(c3)OC)cc(O)cc2O
InChIKey: NIOAGUZTTGFPGK-ILBGXUMGSA-N
Synonyms: 5'-methoxyhydnocarpin, 5'-Methoxyhydnocarpin-D, DTXSID601045530, 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one, 54431-77-5, 5,7-dihydroxy-2-((2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)chromen-4-one, RefChem:912879, DTXCID301527454, CHEMBL328060, C11162, AC1NQZ8C, 5'-Methoxyhydnocarpin D, SCHEMBL30205829, Q15410213, 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one
Theoretical properties:
molecular_formula: C26H22O10
molecular_weight: 494.4 g/mol
exact_mass: 494.12129689 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 36
topological_polar_surface_area: 144 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: 5'-Methoxyhydnocarpin (5′-MHC) is a chemical compound that has been isolated from Berberis and Hydnocarpus wightianus.
5′-MHC potentiates the antimicrobial effect of berberine in vitro.
SMILES: O=C1Oc2c(O)cc(c3c2c1cc(C4=C(O\C(\C4=O)=C(/c5ccc(O)cc5)\C(=O)O)O)c3)C6=C(O\C(\C6=O)=C(\c7ccc(O)cc7)/C(=O)O)O
InChIKey: VLINSANOXWWWKT-IOSIPWKZSA-N
Theoretical properties:
Physical properties:
Descriptions: