JAZL/ChemGist-CHON huggingface dataset:
Compound: N,N-DIETHYLANILINE
SMILES: N(c1ccccc1)(CC)CC
InChIKey: GGSUCNLOZRCGPQ-UHFFFAOYSA-N
Synonyms: N,N-DIETHYLANILINE, 91-66-7, Diethylaniline, Diethylphenylamine, N,N-Diethylanilin, Benzenamine, N,N-diethyl-, Phenyldiethylamine, Aniline, N,N-diethyl-, Diaethylanilin, N,N-Diethylbenzenamine, N,N-Diethylaminobenzene, N-Phenyldiethylamine, (diethylamino)benzene, 1WR1HJ2PGW, DTXSID8021800, NSC-7205, DTXCID701800, RefChem:161183, N,N-DEA, 202-088-8, N,N-Diethyl aniline, diethyl aniline, NSC 7205, MFCD00009042, diethyl-phenyl-amine, N, N-Diethylaniline, Diaethylanilin [German], CAS-91-66-7, N,N-Diethylanilin [Czech], CCRIS 2847, HSDB 1639, Benzenamine,N,N-di(ethyl-2,2,2-d3)-(9ci), EINECS 202-088-8, UNII-1WR1HJ2PGW, Benzamine, N,N-diethyl-, UN2432, AI3-52227, N,N-diethyianiline, diethylamino benzene, Et2NPh, PhNEt2, N,N-diethyl-aniline, DIETHYLANILINE [MI], EC 202-088-8, N,N-Diethylaniline, 98%, SCHEMBL17594, SCHEMBL20957, SCHEMBL95544, MLS002303040, BIDD:GT0823, N,N-Diethyl-N-phenylamine #, SCHEMBL130243, SCHEMBL350461, DIETHYL ANILINE, N,N-, N,N-Diethylaniline, >=99%, CHEMBL252071, SCHEMBL2443769, SCHEMBL2688579, SCHEMBL2698143, SCHEMBL9000098, SCHEMBL9145309, WLN: 2N2&R, NSC7205, N,N-DIETHYLANILINE [HSDB], HMS3039C12, Tox21_201496, Tox21_300569, SBB060520, STL263867, AKOS000119089, FD46365, PS-6141, UN 2432, NCGC00091331-01, NCGC00091331-02, NCGC00091331-03, NCGC00254308-01, NCGC00259047-01, SMR001307329, D0475, N, N-Diethylaniline [UN2432]  [Poison], NS00003372, ST45255329, EN300-18282, N,N-Diethylaniline, purum, >=98.0% (GC), N,N-Diethylaniline 100 microg/mL in Methanol, N,N-Diethylaniline, puriss. p.a., >=99.5%, F226653, Q1482984, Z57770738, F0001-2220, InChI=1/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H
Theoretical properties:
molecular_formula: C10H15N
molecular_weight: 149.23 g/mol
exact_mass: 149.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless to yellow liquid
color: Colorless to yellow liquid
boiling_point: 419.9 °F at 760 mmHg ; 198 °F at 10 mmHg (NTP, 1992)
melting_point: -37.8 °F (NTP, 1992)
density: 0.906 (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 76.1 °F (NTP, 1992)
flash_point: 185 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 121.5 °F (NTP, 1992)
Descriptions:
chembl: DIETHYLANILINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diethylaniline is the organic compound with the molecular formula (C2H5)2NC6H5.  It is a colorless liquid but commercial samples are often yellow.  It is a precursor to several dyes and other commercial products.
Compound: TRIPALMITIN
SMILES: O=C(OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChIKey: PVNIQBQSYATKKL-UHFFFAOYSA-N
Synonyms: TRIPALMITIN, 555-44-2, Glycerol tripalmitate, Tripalmitoylglycerol, Glyceryl tripalmitate, Palmitic triglyceride, Tripalmitate, Dynasan 116, Triglyceryl palmitate, Barolub, Spezialfett 116, Glyceryl trihexadecanoate, Barolub LCD, Hexadecanoic acid, 1,2,3-propanetriyl ester, Speziafett 116, Palmitic acid triglycerin ester, Dynosan 114, Hexadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester, tripalmitina, tripalmitine, 1,2,3-trihexadecanoyl-sn-glycerol, 2,3-di(hexadecanoyloxy)propyl hexadecanoate, 1,2,3-Propanetriol trihexadecanoate, Tripalmitoyl glycerol, D133ZRF50U, DTXSID8046169, TG(16:0/16:0/16:0), 1,2,3-propanetriyl trihexadecanoate, DTXCID6026169, CHEBI:77393, tripalmitinum, tripalmitylglycerol, glycero-tripalmitate, RefChem:6330, 209-098-1, Palmitic acid triglyceride, Propane-1,2,3-triyl tripalmitate, Tripalmitin [INN], Glycerin tripalmitate, Palmitin, tri-, 1,2,3-trihexadecanoyl-glycerol, MFCD00008995, propane-1,2,3-triyl trihexadecanoate, 1,3-bis(hexadecanoyloxy)propan-2-yl hexadecanoate, 1,2,3-trihexadecanoylglycerol, C51H98O6, NCGC00160468-01, CCRIS 6992, EINECS 209-098-1, BRN 1811188, UNII-D133ZRF50U, AI3-31759, Triglyceride PPP, Hexadecanoic acid,1,2,3-propanetriyl-1,1,2,3,3-d5 ester(9ci), Glyceryltripalmitate, glycerol tripalmtate, trihexadecanoylglycerol, TRIPALMITIN [MI], Glyceryl trihexadecanoic acid, SCHEMBL24941, 4-02-00-01176 (Beilstein Handbook Reference), Tripalmitin or 1,2,3-propanetriyl trihexadecanoate, Glycerol tripalmitate,97.5%, Tripalmitin-1,1,1-13C3, Glyceryl tripalmitate, >=85%, Glyceryl tripalmitate, >=99%, orb1296051, CHEMBL2002154, MSK2025, HY-W013061R, 1,2,3-Tris-hexadecanoyloxy-propane, Tox21_111834, LMGL03010001, AKOS015899780, CS-W013777, EBC-616165, FG11067, HY-W013061, 2,3-Bis(palmitoyloxy)propyl palmitate #, NCGC00160468-02, Tripalmitin, NIST(R) SRM(R) 1595, AS-60925, CAS-555-44-2, FG179174, SY048302, G0091, G0213, NS00014187, T3096, Propane-1,2,3-triyl tripalmitate (Standard), D90728, T-6810, SR-01000944841, Q7843226, SR-01000944841-1, TG 16:0/16:0/16:0
Theoretical properties:
molecular_formula: C51H98O6
molecular_weight: 807.3 g/mol
exact_mass: 806.73634084 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 50
heavy_atom_count: 57
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tripalmitin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It is functionally related to a hexadecanoic acid.
chebi: A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid.
chembl: TRIPALMITIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tripalmitin is a triglyceride derived from the fatty acid palmitic acid.
Compound: methyl (2R)-3-hydroxy-2-methylpropanoate
SMILES: O=C(OC)[C@@H](CO)C
InChIKey: ATCCIZURPPEVIZ-SCSAIBSYSA-N
Synonyms: methyl (2R)-3-hydroxy-2-methylpropanoate, Propanoic acid, 3-hydroxy-2-methyl-, methyl ester, (2R)-, RefChem:812073, 962-771-8, 72657-23-9, (R)-Methyl 3-hydroxy-2-methylpropanoate, Methyl (R)-(-)-3-hydroxy-2-methylpropionate, (R)-(-)-3-Hydroxy-2-methylpropionic acid methyl ester, (R)-3-HYDROXYISOBUTYRIC ACID METHYL ESTER, Methyl (R)-3-hydroxy-2-methylpropionate, ROCHE ESTER, MFCD00063450, R-(-)-Roche Ester, methyl (R)-3-hydroxy-2-methylpropanoate, Roche ester, (R)-, (-)-(R)-Roche ester, Methyl (R)-(-)-3-Hydroxyisobutyrate, (R)-3-hydroxy-2-methylpropionic acid methyl ester, (2R)-3-Hydroxy-2-methylpropionic Acid Methyl Ester, 569FQ3X7KG, Methyl (R)-3-hydroxyisobutanoate, (R)-(-)-3-Hydroxyisobutyric Acid Methyl Ester, Methyl (2R)-3-hydroxy-2-methylpropionate, Propanoic acid, 3-hydroxy-2-methyl-, methyl ester, (R)-, Methyl 3-hydroxy-2-methylpropanoate #, R-OH isobutyrate, Roche ester (R), S00357a, (-)-Methyl D-beta-hydroxyisobutyrate, UNII-569FQ3X7KG, SCHEMBL765886, (R)-3-Hydroxy-2-methyl-propionic acid methyl ester, (-)-Methyl b-hydroxyisobutyrate, DTXSID90993497, (-)-Methyl beta-hydroxyisobutyrate, Methyl (R)-beta-hydroxyisobutyrate, AKOS015850839, AKOS015998824, FH24369, (R)-Methyl3-hydroxy-2-methylpropanoate, AC-31278, DS-18187, SY031653, DB-074602, CS-0019967, H0703, METHYL (R)-.BETA.-HYDROXYISOBUTYRATE, (-)-METHYL .BETA.-HYDROXYISOBUTYRATE, (R)-(-)-methyl-3-hydroxy-2-methylpropanoate, EN300-122792, F12962, Methyl (R)-(-)-3-hydroxy-2-methyl-propionate, F208677, Methyl (R)-(-)-3-Hydroxyisobutyrate, 99+ Percent, Methyl (R)-(-)-3-hydroxy-2-methylpropionate, 99%
Theoretical properties:
molecular_formula: C5H10O3
molecular_weight: 118.13 g/mol
exact_mass: 118.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dibutepinephrine (INNTooltip International Nonproprietary Name; USANTooltip United States Adopted Name; also known as diisobutyrylepinephrine) is a sympathomimetic drug which has not been marketed at this time. It is the 3,4-O-diisobutyryl ester and hence a prodrug of epinephrine (adrenaline).
Compound: Methyl (2S)-3-hydroxy-2-methylpropanoate
SMILES: O=C(OC)[C@H](CO)C
InChIKey: ATCCIZURPPEVIZ-BYPYZUCNSA-N
Synonyms: Methyl (2S)-3-hydroxy-2-methylpropanoate, Propanoic acid, 3-hydroxy-2-methyl-, methyl ester, (2S)-, RefChem:812181, 676-832-9, 80657-57-4, Methyl (S)-(+)-3-hydroxy-2-methylpropionate, (S)-Methyl 3-hydroxy-2-methylpropanoate, MFCD00064520, (+)-Methyl L-beta-hydroxyisobutyrate, (S)-(+)-3-Hydroxy-2-methylpropionic Acid Methyl Ester, (S)-(+)-Methyl 3-hydroxy-2-methylpropionate, methyl(s)-(+)-3-hydroxy-2-methylpropionate, Methyl 3-hydroxy-2-methylpropanoate #, Roche ester (S), (S)-3-Hydroxyisobutyric acid methyl ester, Methyl (2S)-3-Hydroxy-2-methyl-propanoate, (S)-(+)-3-Hydroxyisobutyric Acid Methyl Ester, SCHEMBL86348, (S)-3-hydroxy-2-methylpropionic acid methyl ester, (S)-3-hydroxy-2-methyl-propionic acid methyl ester, DTXSID80436525, Methyl L-(S)-b-Hydroxyisobutanoate, TD8064, AKOS015850951, CS-W023098, FM10850, Methyl (S)-(+)-3-Hydroxyisobutyrate, (S)-Methyl3-hydroxy-2-methylpropanoate, methyl (s)-3-hydroxy-2-methylpropanoate, methyl (s)-3-hydroxy-2-methylpropionate, methyl 3-hydroxy-2-(S)-methylpropanoate, Methyl L-(+)-.beta.-hydroxyisobutyrate, AC-31279, AS-18926, SY016750, (S)-(+)methyl 3-hydroxy-2-methylpropionate, H0702, EN300-85296, (S)-(+)-methyl-3-hydroxy-2-methylpropionate, Methyl (S)-(+)-2-methyl-3-hydroxypropionate, Methyl (S)-(+)-3-hydroxy-2-methyl-propionate, F208676, Methyl (S)-(+/-)-3-hydroxy-2-methylpropionate, (2S)-3-hydroxy-2-methyl-propionic acid methyl ester, Methyl (S)-(+)-3-hydroxy-2-methylpropionate, 98%, (S)-( +)-3-hydroxy-2-methylpropionic acid methyl ester
Theoretical properties:
molecular_formula: C5H10O3
molecular_weight: 118.13 g/mol
exact_mass: 118.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dibutepinephrine (INNTooltip International Nonproprietary Name; USANTooltip United States Adopted Name; also known as diisobutyrylepinephrine) is a sympathomimetic drug which has not been marketed at this time. It is the 3,4-O-diisobutyryl ester and hence a prodrug of epinephrine (adrenaline).
SMILES: O=C(N([C@@H](COC)CO)C)CC/C=C/CCCCCCCCCCCCC
InChIKey: CJAVPRNATZCNLN-NBRGKURFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: SERINOLAMIDE A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Diphenyl-2-pyridylmethane
SMILES: n1c(cccc1)C(c2ccccc2)c3ccccc3
InChIKey: MMXYNKLYVRNTCK-UHFFFAOYSA-N
Synonyms: Diphenyl-2-pyridylmethane, 2-Benzhydrylpyridine, 2-(diphenylmethyl)pyridine, Pyridine, 2-(diphenylmethyl)-, SZE5F94WJH, EINECS 222-953-3, NSC 60653, NSC-60653, DTXSID10190244, RefChem:85545, DTXCID20112735, Pyridine, 2-(diphenylmethyl)-(8CI), Pyridine, 2-(diphenylmethyl)-(8CI)(9CI), 222-953-3, MMXYNKLYVRNTCK-UHFFFAOYSA-N, 3678-70-4, CHEMBL347772, NSC60653, 2-Benzhydryl-pyridine, 2-Benzhydrylpyridine #, UNII-SZE5F94WJH, SCHEMBL1260719, SCHEMBL3290275, SCHEMBL9939694, SCHEMBL9939696, BDBM50123262, SBB100021, STL371973, AKOS016033753, NCI60_004668, NS00030092, ST50308282, Q5279735
Theoretical properties:
molecular_formula: C18H15N
molecular_weight: 245.3 g/mol
exact_mass: 245.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 12.9 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.
wikipedia: Diphenyl-2-pyridylmethane is a triaryl organic compound that has been used to selectively extract specific metal ions (as their thiocyanate complexes) into organic solvents. Its pharmacology is similar to the stimulant desoxypipradrol in which the pyridine ring is reduced to a piperidine and for which it is a chemical precursor.
SMILES: O=C(OCC)/C=C(/C=C/CC(CCCC(C)C)C)\C
InChIKey: FYQGBXGJFWXIPP-UEVLXMDPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The ethyl ester of (2<i>E</i>,4<i>E</i>)-3,7,11-trimethyldodeca-2,4-dienoic acid
chembl: HYDROPRENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: (2S)-Isoxanthohumol
SMILES: O=C1c2c(O[C@@H](C1)c3ccc(O)cc3)c(c(O)cc2OC)CC=C(C)C
InChIKey: YKGCBLWILMDSAV-SFHVURJKSA-N
Synonyms: (2S)-Isoxanthohumol, (-)-Isoxanthohumol, (S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one, MFCD21364779, (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2s)-7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-dimethylallyl)-flavanone, YKGCBLWILMDSAV-SFHVURJKSA-N, Isoxanthohumol, (-)-, Isoxanthohumol (sophora), X4YHZ98N7Q, orb1302334, orb3140852, CHEMBL4160626, SCHEMBL14092988, SCHEMBL30033683, HY-N2584, MSK179976, s9070, AKOS032949010, CCG-268085, EBC-616552, FI45719, (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one, AC-35040, MS-25528, SY068302, CS-0022926, I1065, (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one, (2S)-2-(4-Hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-7-oxidanyl-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-, (2S)-, Isoxanthohumol(S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one; (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Theoretical properties:
molecular_formula: C21H22O5
molecular_weight: 354.4 g/mol
exact_mass: 354.14672380 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 76 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: 8-Prenylnaringenin (8-PN; also known as flavaprenin, (S)-8-dimethylallylnaringenin, hopein, or sophoraflavanone B) is a prenylflavonoid phytoestrogen. It is reported to be the most estrogenic phytoestrogen known. The compound is equipotent at the two forms of estrogen receptors, ERα and ERβ, and it acts as a full agonist of ERα. Its effects are similar to those of estradiol, but it is considerably less potent in comparison.
8-PN is found in hops (Humulus lupulus) and in beer, and is responsible for the estrogenic effects of the former. It can be produced from isoxanthohumol in fungal cells cultures, and by flora in the human intestine.
Compound: Kushenin
SMILES: O1c2c(ccc(c2)O)C3Oc4c(C3C1)cc(OC)c(c4)O
InChIKey: NYGZYUAVZPIKBZ-UHFFFAOYSA-N
Synonyms: Kushenin, 3,9-Dihydroxy-8-methoxypterocarpan, DTXSID401045291, 8-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, 99217-66-0, 8-methoxy-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol, RefChem:151545, DTXCID701527220, SCHEMBL29473025, LMPK12070055, Q6447922
Theoretical properties:
molecular_formula: C16H14O5
molecular_weight: 286.28 g/mol
exact_mass: 286.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A member of the class of pterocarpans that is (6a<i>R</i>,11a<i>R</i>)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group.
wikipedia: Kushenin is a pterocarpan, a type of furano-isoflavonoid, found in Sophora flavescens.
Compound: Halostachine
SMILES: O[C@H](c1ccccc1)CNC
InChIKey: ZCTYHONEGJTYQV-VIFPVBQESA-N
Synonyms: Halostachine, 495-42-1, AIH8FLV35K, DTXSID00879576, RefChem:1086360, DTXCID001017585, (1R)-2-(methylamino)-1-phenylethan-1-ol, (1R)-2-(methylamino)-1-phenylethanol, Benzenemethanol, alpha-((methylamino)methyl)-, (R)-, UNII-AIH8FLV35K, HALOSTACHINE [MI], HALOSTACHINE, (-)-, SCHEMBL932123, (R)-(-)-HALOSTACHINE, CHEMBL1160736, NIOSH/DO9650000, CHEBI:167510, ZCTYHONEGJTYQV-VIFPVBQESA-N, (r)-2-methylamino-1-phenylethanol, (R)-2-(methylamino)-1-phenylethanol, AKOS030584896, (1R)-2-(methylamino)-1-phenyl-ethanol, d-1-Phenyl-1-oxy-2-(methylamino)-aethan, (-)-PHENYL(METHYLAMINOMETHYL)CARBINOL, DO96500000, (+)-alpha-((Methylamino)methyl)benzyl alcohol, Benzenemethanol, alpha-((methylamino)methyl)-, d-, (-)-1-HYDROXY-1-PHENYL-2-METHYLAMINOETHANE, d-1-Phenyl-1-oxy-2-(methylamino)-aethan [German], Q5643464, (-)-.ALPHA.-(METHYLAMINOMETHYL)BENZYL ALCOHOL, Benzyl alcohol, alpha-((methylamino)methyl)-, (+)-, F1909-1619, BENZENEMETHANOL, .ALPHA.-((METHYLAMINO)METHYL)-, (.ALPHA.R)-
Theoretical properties:
molecular_formula: C9H13NO
molecular_weight: 151.21 g/mol
exact_mass: 151.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Halostachine is an aralkylamine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Halostachine (also known as N-methylphenylethanolamine) is a natural product, an alkaloid first isolated from the Asian shrub Halostachys caspica (synonym Halostachys belangeriana), and structurally a β-hydroxy-phenethylamine (a phenylethanolamine) related to its better-known "parent" biogenic amine, phenylethanolamine, to the adrenergic drug synephrine, and to the alkaloid ephedrine. The pharmacological properties of halostachine have some similarity to those of these structurally-related compounds, and Halostachys caspica extracts have been included as a constituent of certain OTC dietary supplements, but halostachine has never been developed as a prescription drug. Although it is found in nature as a single stereoisomer, halostachine is more commonly available as a synthetic product in the form of its racemate (see below). In appearance it is a colorless solid.
Compound: Coronatine
SMILES: O=C1[C@@H]2[C@@H](C(C(=O)N[C@]3(C(=O)O)[C@@H](CC)C3)=C[C@@H](C2)CC)CC1
InChIKey: FMGBNISRFNDECK-CZSBRECXSA-N
Synonyms: Coronatine, 62251-96-1, WCR4XUE8VB, Coronatine, (+)-, DTXSID20977826, (1S,2S)-1-[[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid, (1S,2S)-1-(((3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl)amino)-2-ethylcyclopropane-1-carboxylic acid, RefChem:128059, DTXCID701405161, 2-ethyl-1-((6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl)amino)cyclopropane-1-carboxylic acid, (+)-coronatine, Cyclopropanecarboxylic acid, 2-ethyl-1-[[[(3aS,6R,7aS)-6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl]carbonyl]amino]-, (1S,2S)-, UNII-WCR4XUE8VB, orb1981838, SCHEMBL20374645, CHEBI:80730, HY-N11420, DA-72344, CS-0646203, Q5172198, (1S,2S)-2-Ethyl-1-[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carboxamido]cyclopropane-1-carboxylic acid, (1S,2S)-2-Ethyl-1-[[[(3aS,6R,7aS)-6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl]carbonyl]amino]cyclopropanecarboxylic acid, Cyclopropanecarboxylic acid, 2-ethyl-1-(((6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl)carbonyl)amino)-, Cyclopropanecarboxylic acid, 2-ethyl-1-[[(6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl)carbonyl]amino]-, [3aS-[3aalpha,4(1R*,2R*),6beta,7aalpha]]-
Theoretical properties:
molecular_formula: C18H25NO4
molecular_weight: 319.4 g/mol
exact_mass: 319.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 83.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Coronatine is a N-acyl-amino acid.
wikipedia: Coronatine (COR) is a toxin produced by the bacterium Pseudomonas syringae.  It is involved in causing  stomata to re-open after they close in response to pathogen-associated molecular patterns, as well as interfering with the responses mediated by salicylic acid after the infection has begun.  It consists of coronafacic acid (CFA), which is an analog of methyl  jasmonic acid (MeJA), and coronamic acid (CMA), joined by an amide bond between the acid group of CFA and the amino group of CMA.
Compound: Amurensin K
SMILES: o1c2c(O)cc3O[C@@H]([C@H](c3c2cc1-c4cc(c(O)cc4)[C@H]5c6c7c(O[C@@H]([C@H]7c8c([C@@H]5c9ccc(O)cc9)c(O)cc(O)c8)c%10ccc(O)cc%10)cc(c6)O)c%11cc(O)cc(c%11)O)c%12ccc(O)cc%12
InChIKey: KYCWATKXJOSHQR-KPXHRNBCSA-N
Synonyms: Amurensin K, 388121-56-0, (1S,8S,9R,16S)-9-(5-((7S,8S)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro(3,2-e)(1)benzofuran-2-yl)-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo(8.6.1.02,7.014,17)heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol, (1S,8S,9R,16S)-9-[5-[(7S,8S)-8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol, RefChem:112367, 37E366SR4Q, Rel-(+)-(1R,6S,7R,11bR)-6-(5-((7R,8R)-8-(3,5-dihydroxyphenyl)-7,8-dihydro-4-hydroxy-7-(4-hydroxyphenyl)benzo(1,2-b:4,3-b)difuran-2-yl)-2-hydroxyphenyl)-1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)benzo(6,7)cyclohepta(1,2,3-cd)benzofuran-4,8,10-triol, (1S,6R,7S,11bS)-6-(5-((7S,8S)-8-(3,5-Dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrobenzo(1,2-b:4,3-b')difuran-2-yl)-2-hydroxyphenyl)-1,7-bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydrobenzo(6,7)cyclohepta(1,2,3-cd)(1)benzofuran-4,8,10-triol, (1S,6R,7S,11bS)-6-{5-[(7S,8S)-8-(3,5-Dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrobenzo[1,2-b:4,3-b']difuran-2-yl]-2-hydroxyphenyl}-1,7-bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydrobenzo[6,7]cyclohepta[1,2,3-cd][1]benzofuran-4,8,10-triol, UNII-37E366SR4Q, DTXSID801045300, Q4748993, BENZO(6,7)CYCLOHEPTA(1,2,3-CD)BENZOFURAN-4,8,10-TRIOL, 6-(5-((7R,8R)-8-(3,5-DIHYDROXYPHENYL)-7,8-DIHYDRO-4-HYDROXY-7-(4-HYDROXYPHENYL)BENZO(1,2-B:4,3-B)DIFURAN-2-YL)-2-HYDROXYPHENYL)-1,6,7,11B-TETRAHYDRO-1,7-BIS(4-HYDROXYPHENYL)-, (1R,6S,7R,11BR)-REL-(+)-
Theoretical properties:
molecular_formula: C56H40O13
molecular_weight: 920.9 g/mol
exact_mass: 920.24689133 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 6
heavy_atom_count: 69
topological_polar_surface_area: 234 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Amurensin K is an oligostilbene. It is a resveratrol tetramer found in Vitis amurensis. Preliminary tests have shown it to be an effective neuraminidase inhibitor against the influenza A virus subtype H1N1.
SMILES: O1c2c(cc3C4c5cc(O)c(cc5CC(c3c2)N(C)C4)OC)OC1
InChIKey: BXWVSGUITWLTOD-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C19H19NO4
molecular_weight: 325.4 g/mol
exact_mass: 325.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: