JAZL/ChemGist-CHON huggingface dataset:
Compound: 1199943-44-6
SMILES: O=C(c1c2c(cccc2)n(c1)CCCCC)C3C(C)(C)C3(C)C
InChIKey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
Synonyms: 1199943-44-6, UR-144, (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone, KM-X1, 1TYA7HVP1B, YX-17, DEA No. 7144, TMCP-018, J3.184.806G, DTXSID60152635, RefChem:68139, DTXCID8075126, UR 144, CHEMBL571773, C21H29NO, (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone(UR-144), Methanone, (1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)-, UNII-1TYA7HVP1B, TCMP-018, (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)-methanone; UR-144; (1-Pentylindol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone; KM X-1, (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone (UR-144) (1.0 mg/mL in Methanol), (1-PENTYLINDOL-3-YL)-(2,2,3,3-TETRAMETHYLCYCLOPROPYL)METHANONE, SCHEMBL15671576, UR-144, 1mg/ml in Methanol, UR-144, 0.1mg/ml in Methanol, BDBM50303526, 2,2,3,3-TETRAMETHYLCYCLOPROPYL(1-PENTYL-1H-INDOLE-3-YL) KETONE, AKOS015919174, FP33592, UR-144;, NCGC00390224-01, NS00017904, C22781, Q7865583, (1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethyl-cyclopropyl)Methanone, (1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropan-1-yl)methanone, UR-144 ((1-Pentylindol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone; KM X-1), UR-144 ((1-Pentylindol-3-yl)(2,2,3,3-tetramethyl-cyclopropyl)methanone; KM X-1) 0.1 mg/ml in Acetonitrile, UR-144 ((1-Pentylindol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone; KM X-1) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C21H29NO
molecular_weight: 311.5 g/mol
exact_mass: 311.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 22 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: UR-144 (TMCP-018, KM-X1, MN-001, YX-17) is a drug invented by Abbott Laboratories, that acts as a selective full agonist of the peripheral cannabinoid receptor CB2, but with much lower affinity for the psychoactive CB1 receptor.
Compound: alpha-Guaiene
SMILES: C12=C([C@H](CC[C@H](C1)C(=C)C)C)CC[C@@H]2C
InChIKey: ADIDQIZBYUABQK-RWMBFGLXSA-N
Synonyms: alpha-Guaiene, 3691-12-1, Guaia-1(5),11-diene, (1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene, DTXSID5052046, CHEBI:63443, ABQ2CB7VAC, RefChem:27270, DTXCID0030613, (1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene, Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-, alpha-quaiene, orb2299261, SCHEMBL19690347, 7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-, MFCD29767842, HY-W587956, C20161, H53916, Q5613309, (1S,4S,7R)-7-isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene, alpha-guaiene,guaia-1(5),11-diene,[1S-(1a,4a,7a)]-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azulene, Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1alpha,4alpha,7alpha)]-
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-guaiene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.
chebi: A carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1<i>S</i>,4<i>S</i>,7<i>R</i> enantiomer).
wikipedia: Guaienes are a series of closely related natural chemical compounds that have been isolated from a variety of plant sources.  The guaienes are sesquiterpenes with the molecular formula C15H24.  α-Guaiene is the most common and was first isolated from guaiac wood oil from Bulnesia sarmientoi.  The guaienes are used in the fragrance and flavoring industries to impart earthy, spicy aromas and tastes.
Compound: beta-Guaiene
SMILES: C1(=C(C)C)CC2=C(CC[C@@H]2C)[C@H](CC1)C
InChIKey: GIBQERSGRNPMEH-RYUDHWBXSA-N
Synonyms: beta-Guaiene, 88-84-6, GUAIENE, Guaia-1(5),7(11)-diene, 1D018Q907T, Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S-cis)-, DTXSID5052599, (1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene, Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S,4S)-, beta-Guajene, RefChem:917073, DTXCID6031172, 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene, 201-860-1, 1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene, .beta.-Guaiene, Guaiene, beta-, (1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene, cis-.beta.-Guaiene, Guaiene(Technical), UNII-1D018Q907T, ??-Guaiene, |_-Guaiene, (+)-beta-guaiene, EINECS 201-860-1, .beta.-cis-Guaiene, GUAIENE [FHFI], SCHEMBL309533, orb1984128, DTXSID401037341, (1S-cis)-1,2,3,4,5,6,7,8-Octahydro-7-isopropylidene-1,4-dimethylazulene, AKOS027288725, 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)-azulene, (1S,cis), AS-88401, CS-0203724, NS00012509, H58030, Q27252250, 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)-azulene, azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene), 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-(1S-cis)-azulene, 1,4-Dimethyl-7-(1-methylethylidene)-1,2,3,4,5,6,7,8-octahydroazulene, (1S,cis)-, Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-,(1S-cis)-, rel-(1R,4R)-1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.912-0.918
solubility: Insoluble in water, propylene glycol; Soluble in oils
Descriptions:
wikipedia: (2E,6E)-farnesyl-diphosphate diphosphate-lyase may refer to:

Enzymes
Compound: delta-Guaiene
SMILES: C1(=C2[C@H]([C@@H](C)CC2)C[C@@H](CC1)C(=C)C)C
InChIKey: YHAJBLWYOIUHHM-GUTXKFCHSA-N
Synonyms: delta-Guaiene, alpha-Bulnesene, 3691-11-0, 2U8L6FYE8U, (3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene, (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene, CHEBI:63447, DTXSID30190387, RefChem:131678, DTXCID40112878, 885-851-3, Guaia-1(10),11-diene, (+)-alpha-bulnesene, a-Bulnesene (>90%), .delta.-Guaiene, .alpha.-Bulnesene, Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1alpha,7alpha,8abeta)]-, alfa-Bulnesene, .DELTA.-BULNESENE, UNII-2U8L6FYE8U, alpha-Bulnesene (>85%), Alpha-Bulnesene (>90%), orb2645980, SCHEMBL6014078, Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aS)-, HY-N12995, CS-1100256, NS00114008, C20174, Q27132629, (3R,3AS,5S)-3,8-DIMETHYL-5-PROP-1-EN-2-YL-1,2,3,3A,4,5,6,7-OCTAHYDROAZULENE, (1S,7R,8aS)-1,2,3,5,6,7,8,8a-Octahydro-1,4-dimethyl-7-(1-methylethenyl)azulene; 1,2,3,5,6,7,8,8a-Octahydro-1,4-dimethyl-7-(1-methylethenyl)-[1S-(1alpha,7alpha,8abeta)]-azulene; alpha-Bulnesene, |A-Guaiene; |A-Bulnesene; (3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene, Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,4alpha,7alpha))-
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Delta-guaiene is a carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.
chebi: A carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3<i>S</i>,3a<i>S</i>,5<i>R</i> enantiomer).
wikipedia: δ-Guaiene synthase (EC 4.2.3.93) is an enzyme with systematic name (2E,6E))-farnesyl-diphosphate diphosphate-lyase (cyclizing, δ-guaiene-forming). This enzyme catalyses the following chemical reaction

(2E,6E)-farnesyl diphosphate 
  
    
      
        ⇌
      
    
    {\displaystyle \rightleftharpoons }
  
 δ-guaiene + diphosphate
This enzyme requires Mg2+.
Compound: Julolidine
SMILES: N12c3c(cccc3CCC1)CCC2
InChIKey: DZFWNZJKBJOGFQ-UHFFFAOYSA-N
Synonyms: Julolidine, 479-59-4, 2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine, 1H,5H-Benzo[ij]quinolizine, 2,3,6,7-tetrahydro-, 2,3,6,7-Tetrahydro-1H,5H-benzo(ij)quinolizine, 8ERL3KJ6GQ, EINECS 207-535-0, UNII-8ERL3KJ6GQ, NSC 82354, NSC-82354, 1H,5H-Benzo(ij)quinolizine, 2,3,6,7-tetrahydro-, DTXSID0060060, RefChem:150620, DTXCID0040591, 207-535-0, DZFWNZJKBJOGFQ-UHFFFAOYSA-N, InChI=1/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H, 1,2,3,5,6,7-Hexahydropyrido[3,2,1-ij]quinoline, MFCD00006917, 2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline, 1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene, NSC82354, Julolidine, 97%, SCHEMBL60540, SCHEMBL181813, SCHEMBL224329, SCHEMBL6399074, CHEMBL1899731, SBB059364, AKOS005062871, DS-6638, FJ62428, NCGC00188119-01, NCGC00188119-02, NCGC00188119-03, AC-11756, SY049266, CS-0128844, J0007, NS00031746, ST50406375, 2,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine, D70103, J-1000, EN300-2007996, F325062, Q6310392, 1-azatricyclo[7.3.1.0,5,13]trideca-5,7,9(13)-triene, 2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline #
Theoretical properties:
molecular_formula: C12H15N
molecular_weight: 173.25 g/mol
exact_mass: 173.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Julolidine is a heterocyclic aromatic organic compound. It has the formula C12H15N.
Compound: PHTHALIDE
SMILES: O=C1OCc2c1cccc2
InChIKey: WNZQDUSMALZDQF-UHFFFAOYSA-N
Synonyms: PHTHALIDE, 87-41-2, 1(3H)-Isobenzofuranone, 1-Phthalanone, 2-Benzofuran-1(3H)-one, Phthalolactone, 3H-2-benzofuran-1-one, 3H-isobenzofuran-1-one, 1,3-dihydro-2-benzofuran-1-one, 2-Hydroxymethylbenzoic acid, gamma-lactone, DTXSID0052594, CHEBI:38085, 8VV922U86J, NSC-1469, DTXCID7031167, FEMA NO. 4195, RefChem:173991, 201-744-0, 1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-, 4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone, Bayer 96610, KF-32, Rabcide, Isobenzofuran-1(3H)-one, Isobenzofuranone, 1-Isobenzofuranone, Phthalanone, MFCD00005906, Butylphthalide Impurity 4, 2-Hydroxymethylbenzoic acid, .gamma.-lactone, CHEMBL2391738, Phthalide, 98%, F1172-0018, 3-hydroisobenzofuran-1-one, CCRIS 3598, NSC 1469, EINECS 201-744-0, BRN 0114632, UNII-8VV922U86J, AI3-05785, 591234-45-6, isobenzofuran-1-one, (3H)-isobenzofuranone, 1H-Isobenzofuran-3-one, PHTHALIDE [FHFI], 1-(3h)-isobenzofuranone, EC 201-744-0, isobenzofuran-1 (3H)-one, SCHEMBL2936, SCHEMBL22284, SCHEMBL98587, 2-benzofuran-1(3 H)-one, 5-17-10-00007 (Beilstein Handbook Reference), Phthalide, analytical standard, 2-Benzofuran-1(3H)-one #, SCHEMBL1091368, SCHEMBL1450927, SCHEMBL1977147, SCHEMBL4405535, SCHEMBL6353583, SCHEMBL6903786, CHLORTALIDONE IMPURITY 7, SCHEMBL29448271, 3-oxo-1,3-dihydro-isobenzofuran, NSC1469, HMS1625A13, Fr14031, SMSSF-0532179, Tox21_303762, BDBM50491969, EBC-03964, SBB056840, STK802334, AKOS000121167, CS-W016536, HY-W015820, MSK001319-100M, CAS-87-41-2, MSK001319-1000M, NCGC00357058-01, DA-76838, SY001701, Phthalide Solution in Methanol, 100ug/mL, DB-072577, Phthalide Solution in Methanol, 1000ug/mL, NS00008646, P0401, ST50982869, EN300-25532, AE-641/30105043, F091677, Q7188203, 2-Hydroxymethylbenzoic acid, laquo gammaRaquo -lactone, Z211309000, InChI=1/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H
Theoretical properties:
molecular_formula: C8H6O2
molecular_weight: 134.13 g/mol
exact_mass: 134.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 75 °C
Descriptions:
pubchem: 2-benzofuran-1(3H)-one is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.
chebi: A γ-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group.
wikipedia: Phthalide is an organic chemical compound with the molecular formula C8H6O2. It is a white solid and the simplest benzo lactone. It is prepared from hydroxymethylbenzoic acid.
Compound: Butylphthalide
SMILES: O=C1OC(CCCC)c2c1cccc2
InChIKey: HJXMNVQARNZTEE-UHFFFAOYSA-N
Synonyms: Butylphthalide, 6066-49-5, 3-n-Butylphthalide, 3-BUTYLPHTHALIDE, N-butylphthalide, Phthalide, 3-butyl-, 3-Butyl-1(3H)-isobenzofuranone, 1(3H)-Isobenzofuranone, 3-butyl-, dl-3-n-butylphthalide, FEMA No. 3334, 3-butyl-3H-2-benzofuran-1-one, DTXSID50863687, 822Q956KGM, butilftalida, butylphthalidum, RefChem:30840, DTXCID70812273, 228-000-8, 3-butylisobenzofuran-1(3H)-one, 3-N-BUTYLPHATHLIDE, Butylphthalide [INN], MFCD01704513, 3-butyl-3H-isobenzofuran-1-one, 3-Butyl-2-benzofuran-1(3H)-one, 3-butyl-1,3-dihydro-2-benzofuran-1-one, (+/-)-3-BUTYLPHTHALIDE, 3-n-Butylphthalide;3-Butylphthalide, (S)-3-Butyl-1(3H)-isobenzofuranone, 3-butyl phthalide, NBP, 3-n-butyl phthalide, CCRIS 7107, EINECS 228-000-8, butyl phthalide, UNII-822Q956KGM, (+/-)-butylphthalide, DL-NBP, Rac-3-n-butylphthalide, SCHEMBL716879, CHEMBL248594, orb1302350, BUTYLPHTHALIDE [WHO-DD], 3-butyl-3H-2-benzouran-1-one, CHEBI:177504, GLXC-02779, HMS3886B22, HMS5086G19, 3-N-BUTYLPHTHALIDE [FHFI], HY-B0647, s9263, AKOS005362658, CCG-266504, CS-3609, DB12749, FB73833, 3-N-Butylphthalide, >=98% (HPLC), AC-35096, AS-56990, DA-69983, SY231947, NS00012065, C17854, F241348, Q5003180, BRD-A59378440-001-01-3
Theoretical properties:
molecular_formula: C12H14O2
molecular_weight: 190.24 g/mol
exact_mass: 190.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 177.00 to 178.00 °C. @ 15.00 mm Hg
density: 1.068-1.074
solubility: Slightly soluble in water; soluble in oil
Descriptions:
pubchem: Butylphthalide is a member of benzofurans.
wikipedia: Butylphthalide (3-n-butylphthalide or NBP) is one of the chemical constituents in celery oil, along with sedanolide, which is primarily responsible for the aroma and taste of celery.
Studies in animal models suggest that butylphthalide may be useful for the treatment of hypertension and may have neuroprotective effects. In 2002, NBP was approved in China for the treatment of cerebral ischemia.
NBP undergoes extensive metabolism in humans. The major metabolites in human plasma were 3-OH-NBP, 10-OH-NBP, 10-CO-NBP, 11-COOH-NBP. The AUC of metabolites was much larger than that of NBP.
Minor side effects were observed in preclinical and clinical studies. The minor bioactivation pathway of NBP was proved to be mediated via sulfation of 3-OH-NBP.
Compound: RHAMNOLIPID R-1
SMILES: O=C(OC(CC(=O)O)CCCCCCC)CC(OC1OC(C(O)C(C1OC2OC(C(O)C(C2O)O)C)O)C)CCCCCCC
InChIKey: FCBUKWWQSZQDDI-UHFFFAOYSA-N
Synonyms: RHAMNOLIPID R-1, NSC178265, Rhamnolipid R 1, Rhamnolipids C8-C8, SCHEMBL374171, CHEMBL1999658, R-1, DR180364, 3-((3-((4,5-dihydroxy-6-methyl-3-((3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2yl)oxy)decanoyl)oxy)decanoic acid
Theoretical properties:
molecular_formula: C32H58O13
molecular_weight: 650.8 g/mol
exact_mass: 650.38774190 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 22
heavy_atom_count: 45
topological_polar_surface_area: 202 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Rhamnolipids are a class of glycolipid produced by Pseudomonas aeruginosa, amongst other organisms, frequently cited as bacterial surfactants. They have a glycosyl head group, in this case a rhamnose moiety, and a 3-(hydroxyalkanoyloxy)alkanoic acid (HAA) fatty acid tail, such as 3-hydroxydecanoic acid.
Specifically there are two main classes of rhamnolipids: mono-rhamnolipids and di-rhamnolipids, which consist of one or two rhamnose groups respectively. Rhamnolipids are also heterogeneous in the length and degree of branching of the HAA moiety, which varies with the growth media used and the environmental conditions.
Compound: bolinaquinone
SMILES: O=C1C(OC)=CC(=O)C(=C1C[C@@]2([C@@H]([C@H]3[C@](C(=CCC3)C)(C)CC2)C)C)O
InChIKey: PYUXUMSQSVWNDS-NSAJDELNSA-N
Synonyms: bolinaquinone, HQ9RW9S9S5, 216498-95-2, 3-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione, 3-(((1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl)methyl)-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione, RefChem:120910, DTXSID301029874, SCHEMBL1231059, Q4939451, REL-(-)-2-HYDROXY-5-METHOXY-3-(((1R,2R,4AS,8AS)-1,2,3,4,4A,7,8,8A-OCTAHYDRO-1,2,4A,5-TETRAMETHYL-2-NAPHTHALENYL)METHYL)-2,5-CYCLOHEXADIENE-1,4-DIONE
Theoretical properties:
molecular_formula: C22H30O4
molecular_weight: 358.5 g/mol
exact_mass: 358.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Bolinaquinone is a hydroxyquinone marine metabolite. It is known for having potent anti-inflammatory activity.
Compound: Tetraglyme
SMILES: O(CCOCCOC)CCOCCOC
InChIKey: ZUHZGEOKBKGPSW-UHFFFAOYSA-N
Synonyms: Tetraglyme, 143-24-8, Tetraethylene glycol dimethyl ether, 2,5,8,11,14-PENTAOXAPENTADECANE, Glyme 5, Dimethoxytetraethylene glycol, Dimethoxytetraglycol, Ansul ether 181AT, Bis[2-(2-methoxyethoxy)ethyl] ether, Nissan uniox MM 200, Methyltetraglyme200, E181 (Ether), DTXSID7044396, Bis(2-(2-methoxyethoxy)ethyl) ether, 78L136FLZ9, NSC-65624, DTXCID5024396, CHEBI:46785, RefChem:188598, 205-594-7, Me-PEG4-Me, 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane, NSC 65624, C10H22O5, MFCD00008505, Glyme-5, CH3O[CH2CH2O]4CH3, Ether, bis(2-(2-methoxyethoxy)ethyl), tetraethyleneglycol dimethyl ether, Ether, bis[2-(2-methoxyethoxy)ethyl], Tetraethylene glycol dimethyl ether, >=99%, EINECS 205-594-7, BRN 1760005, 2-(2-methoxyethoxy)-1-[2-(2-methoxyethoxy)ethoxy]ethane, UNII-78L136FLZ9, AI3-01596, Methyl-PEG4-methyl, TETRAGLYME [MI], E 181 (ether), Me-PEG4-Me (Standard), EC 205-594-7, SCHEMBL14920, PEG-4 DIMETHYL ETHER, tetraethyleneglycol dimethylether, CHEMBL3182543, WLN: 1O2O2O2O2O1, tetraethylene glycol dimethylether, 2,8,11,14-Pentaoxapentadecane, HY-W013522R, NSC65624, RYB62815, Tox21_302147, SBB060898, STL280528, AKOS015950630, CS-W014238, DB14000, HY-W013522, MSK157657-100M, NCGC00255794-01, AS-60434, CAS-143-24-8, DB-234024, B0497, NS00010103, ST51046994, D70429, Tetraethylene glycol dimethyl ether (Tetraglyme), F463249, Q3788669, F0001-0510, Tetraethylene glycol dimethyl ether, analytical standard, Tetraethylene glycol dimethyl ether Solution in Methanol, 100ug/mL, 2,5,8,11,14-pentaoxapentadecane;bis(2-(2-methoxyethoxy)ethyl) ether;2,5,8,11,14-pentaoxapentadecane bis(2-(2-methoxyethoxy)ethyl) ether, Dimethoxytetraethylene glycol, 2,5,8,11,14-Pentaoxapentadecane, Bis[2-(2-methoxyethoxy)ethyl] ether, Dimethyltetraglycol, Tetraglyme
Theoretical properties:
molecular_formula: C10H22O5
molecular_weight: 222.28 g/mol
exact_mass: 222.14672380 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 12
heavy_atom_count: 15
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tetraglyme is a polyether.
wikipedia: Tetraethylene glycol dimethyl ether (TEGDME or tetraglyme) is a polar aprotic solvent with excellent chemical and thermal stability. Its high boiling point and stability makes it an ideal candidate for separation processes and high temperature reactions. TEGDME is also used in lithium-ion battery technology and combined with trifluoroethanol as a working pair for organic absorption heat pumps.
TEGDME is listed as a Substance of Very High Concern under REACH regulations.
Compound: JZL195
SMILES: O=[N+]([O-])c1ccc(OC(=O)N2CCN(Cc3cc(Oc4ccccc4)ccc3)CC2)cc1
InChIKey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
Synonyms: JZL195, 1210004-12-8, JZL-195, (4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate, TP6P2HKJ54, (4-nitrophenyl) 4-((3-phenoxyphenyl)methyl)piperazine-1-carboxylate, RefChem:150706, JZL 195, 4-nitrophenyl 4-(3-phenoxybenzyl)piperazine-1-carboxylate, CHEMBL606201, MFCD18382122, 4-Nitrophenyl 4-((3-phenoxyphenyl)methyl)-1-piperazinecarboxylate, 4-Nitrophenyl 4-[(3-phenoxyphenyl)methyl]-1-piperazinecarboxylate, C24H23N3O5, 4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate, UNII-TP6P2HKJ54, MLS006010728, GTPL8606, orb1305647, SCHEMBL19744767, SCHEMBL29435429, EX-A635, QNYRAEKLMNDRFY-UHFFFAOYSA-N, DTXSID401029877, GLXC-04319, JZL-195?, BDBM50307083, NSC763527, s6609, AKOS024458308, CS-3374, NSC-763527, NCGC00346837-01, NCGC00346837-02, AC-36809, BS-14525, DA-64680, HY-15250, JZL195, >=98% (HPLC), SMR004701690, NS00017577, Q6109295, 4-Nitrophenyl 4-(3-phenoxybenzyl)-1-piperazinecarboxylate, 1-Piperazinecarboxylic acid, 4-[(3-phenoxyphenyl)methyl]-, 4-nitrophenyl ester
Theoretical properties:
molecular_formula: C24H23N3O5
molecular_weight: 433.5 g/mol
exact_mass: 433.16377084 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 87.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JZL195 is a potent inhibitor of both fatty acid amide hydrolase (FAAH) and monoacylglycerol lipase (MAGL), the primary enzymes responsible for degrading the endocannabinoids anandamide (AEA) and 2-arachidonoylglycerol (2-AG), respectively.