JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,3-Dicyclohexylurea
SMILES: O=C(NC1CCCCC1)NC2CCCCC2
InChIKey: ADFXKUOMJKEIND-UHFFFAOYSA-N
Synonyms: 1,3-Dicyclohexylurea, n,n'-dicyclohexylurea, 2387-23-7, ZV7823VVIM, NSC-17013, NSC-30023, DCU compound, RefChem:414332, 219-213-7, Dicyclohexylurea, Urea, N,N'-dicyclohexyl-, MFCD00003829, C13H24N2O, Urea, 1,3-dicyclohexyl-, N,N,-Dicyclohexylurea, CHEMBL1458, Urea,3-dicyclohexyl-, Urea,N'-dicyclohexyl-, UNII-ZV7823VVIM, dicylohexylurea, dicylcohexylurea, DICYCLOHEXYLCARBODIAMIDE, dicylohexyl urea, dicyclohexyl urea, dicyclohexyl-urea, DTXSID3062366, N,N inverted exclamation marka-Dicyclohexylurea, DCW, EINECS 219-213-7, NSC 17013, NSC 30023, n.n'-dicyclohexylurea, Indapamide Impurity 1, 1,3-dicyclohexyl-urea, N,N'-dicyclohexyl urea, Lomustine EP impurity C, N,N'-dicyclohexylisourea, 1,3-dicyclo hexyl urea, N.N' - dicyclohexylurea, Urea-based compound, 12, SCHEMBL2755, Oprea1_447813, SCHEMBL746464, SPECTRUM1505126, N,N'-Dicyclohexylurea, 98%, F0902-7614, orb1305742, SCHEMBL1518051, SCHEMBL1518053, SCHEMBL9251540, DICYCLOHEXYLUREA, N,N'-, 1,3-dicyclohexylurea; Lomustine, BDBM25731, CHEBI:93429, 1,3-Dicyclohexylurea (Standard), HY-W013989R, NSC17013, NSC30023, EBC-03642, HSCI1_000378, STK093362, US8815951, 1,3-dicyclohexylurea, AKOS000121544, AB10257, CCG-214823, CS-W014705, FD30681, HY-W013989, MSK163458-100M, N-cyclohexyl(cyclohexylamino)carboxamide, NCGC00095983-01, AS-57476, SY049014, LOMUSTINE IMPURITY C [EP IMPURITY], DB-046275, D0441, EU-0099846, NS00010594, ST45042812, EN300-15666, 1,3-Dicyclohexylurea; Lomustine EP Impurity C, F237690, SR-01000596919, Q5274028, SR-01000596919-1, BRD-K81521265-001-01-0, BRD-K81521265-001-02-8, N,N'-Dicyclohexylurea Solution in Methanol, 100ug/mL, Z44585884, DHU, Lomustine Imp. C (EP), Lomustine USP Related Compound C, 1,3-Dicyclohexylurea, SB-272694, SKF-15109, BRL-13329UC, Lomustine USP RC C, Valaciclovir related
Theoretical properties:
molecular_formula: C13H24N2O
molecular_weight: 224.34 g/mol
exact_mass: 224.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 41.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,3-dicyclohexylurea is a member of ureas.
chembl: 1,3-DICYCLOHEXYLUREA is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dicyclohexylurea is an organic compound, specifically, a urea. It is the byproduct of the reaction of dicyclohexylcarbodiimide with amines or alcohols. It may be prepared by the reaction of cyclohexylamine and S,S-dimethyl dithiocarbonate.
1,3-Dicyclohexyl urea (DCU) is a potent soluble epoxide hydrolase (sEH) inhibitor. It has been shown to lower systemic blood pressure by 22 ± 4 mmHg in SHR.
Compound: 4-ETHYLBENZALDEHYDE
SMILES: O=Cc1ccc(CC)cc1
InChIKey: QNGNSVIICDLXHT-UHFFFAOYSA-N
Synonyms: 4-ETHYLBENZALDEHYDE, 4748-78-1, p-Ethylbenzaldehyde, Benzaldehyde, 4-ethyl-, 4-ethyl benzaldehyde, Ethylbenzaldehyde, p-, FEMA No. 3756, Benzaldehyde, P-ethyl-, BENZALDEHYDE,4-ETHYL, 289PPW3SG4, DTXSID0047080, EINECS 225-268-8, DTXCID8027080, 4-ETHYLBENZALDEHYDE [FHFI], RefChem:522845, 225-268-8, InChI=1/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H, 4-EthYl-Benzaldehyde, Ebal, Ethyl benzaldehyde, Ethyl-benzaldehyde, MFCD00006956, UNII-289PPW3SG4, p-ethyl-benzaldehyde, p-Ethylbenzaldehyde, d, 4-ethylbenzenecarbaldehyde, 4-Ethylbenzaldehyde, 98%, SCHEMBL154747, SCHEMBL225425, 4-Ethylbenzaldehyde, >=97%, orb1819217, CHEMBL1887227, SCHEMBL22322081, BDBM85650, FEMA 3756, CHEBI:167400, STR03104, Tox21_302332, SBB040197, STL194069, AKOS000119441, CS-W013373, EBC-612990, FE61822, HY-W012657, 4-Ethylbenzaldehyde, analytical standard, NCGC00188249-01, NCGC00256075-01, AC-15538, BP-10970, PD158296, SY010642, CAS-4748-78-1, DB-051456, E0325, NS00012373, ST50213337, EN300-20311, E78175, F045132, Q4637128, F2190-0624, Z104477712
Theoretical properties:
molecular_formula: C9H10O
molecular_weight: 134.17 g/mol
exact_mass: 134.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 220.00 to 222.00 °C. @ 760.00 mm Hg
density: 0.980-1.000
solubility: insoluble in water; soluble in organic solvents, oils
Descriptions:
pubchem: 4-Ethylbenzaldehyde is a carbonyl compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Ethylbenzaldehye is a derivative of benzaldehyde.
Compound: SDZ SER-082
SMILES: N1(C[C@H]2c3c4N(CCc4ccc3)C[C@H]2CC1)C
InChIKey: YASBOGFWAMXINH-TZMCWYRMSA-N
Synonyms: SDZ SER-082, M7FHF24Q22, DTXSID001028477, 141474-59-1, RefChem:1098384, DTXCID001514048, SDZ-SER-082, UNII-M7FHF24Q22, (+)-cis 4,5,7a,8,9,10,11,11a-Octahydro-7H-10-methylindolo(1,7-bc)(2,6)-naphthyridine, 7H-Indolo(1,7-bc)(2,6)naphthyridine, 4,5,7a,8,9,10,11,11a-octahydro-10-methyl-, cis-(+)-, Biomol-NT_000136, GTPL195, BPBio1_000024, CHEMBL316069, orb1704070, SCHEMBL13073064, BDBM85099, SER-082, AKOS040745361, CAS_141474-54-6, Q44814, BRD-K31339597-001-01-7, BRD-K31339597-051-01-2, BRD-K31339597-051-02-0
Theoretical properties:
molecular_formula: C15H20N2
molecular_weight: 228.33 g/mol
exact_mass: 228.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 6.5 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: SER-082, or SDZ SER-082, is a selective serotonin 5-HT2B and 5-HT2C receptor antagonist or weak partial agonist with an ergoline-like structure which is used in scientific research. It shows similar affinity for the serotonin 5-HT2B and 5-HT2C receptors and has ~40-fold higher affinity for the serotonin 5-HT2C receptor over the closely related serotonin 5-HT2A receptor.
It has been used in animal studies into the behavioural effects of the different 5-HT2 subtypes, and how they influence the effects of other drugs such as cocaine. The drug has been found to have no effect on anxiety in multiple paradigms in rodents. In contrast to other serotonin 5-HT2C receptor antagonists, SER-082 does not produce hyperlocomotion in rodents, and instead can produce hypolocomotion at high doses that is independent of the serotonin 5-HT2C receptor.
It fails to block the effects of serotonergic psychedelics in multiple behavioral paradigms, in contrast to serotonin 5-HT2A receptor antagonists. However, the hypolocomotion induced by high doses of the phenethylamine psychedelic DOI can be attenuated by SER-082. Conversely, the drug was ineffective against the hypolocomotion induced by the tryptamine psychedelic 5-MeO-DMT, whereas the serotonin 5-HT1A receptor antagonist WAY-100635 was effective.
Compound: 420785-70-2
SMILES: O=C1Nc2c(ccc(c2)CC3CCN(CCOc4c5c(nc(C)cc5)ccc4)CC3)OC1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Synonyms: 420785-70-2, SB 649915, SB-649915, HD3UV2MFJ8, 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one, SB-649,915, 2H-1,4-Benzoxazin-3(4H)-one, 6-((1-(2-((2-methyl-5-quinolinyl)oxy)ethyl)-4-piperidinyl)methyl)-, 6-((1-(2-(2-methylquinolin-5-yl)oxyethyl)piperidin-4-yl)methyl)-4H-1,4-benzoxazin-3-one, RefChem:181561, UNII-HD3UV2MFJ8, 6-((1-(2-((2-Methylquinolin-5-yl)oxy)ethyl)piperidin-4-yl)methyl)-2H-1,4-benzoxazin-3(4H)-one, CHEMBL183460, SB 649915B, SB-649915-B, 6-[1-[2-((2-Methylquinolin-5-yl)oxy)ethyl]piperidin-4-ylmethyl]-4H-benzo[1,4]oxazin-3-one, 6-(1-(2-(2-Methylquinolin-5-yloxy)ethyl)piperidin-4-ylmethyl)-4H-benzo[1,4]oxazin-3-one, 6-{1-[2-(2-methylquinolin-5-yloxy)ethyl]piperidin-4-ylmethyl}-4H-benzo[1,4]oxazin-3-one, PJSUYRBCBFPCQW-UHFFFAOYSA-N, 6-(1-(2-((2-METHYLQUINOLIN-5-YL)OXY)ETHYL)PIPERIDIN-4-YLMETHYL)-4H-BENZO(1,4)OXAZIN-3-ONE, GTPL76, orb1699394, SCHEMBL5364247, SCHEMBL29388787, DTXSID701028478, BDBM50412114, SB649915B, AKOS040749417, HY-108252, L023338, 6-[(1-{2-[(2-methyl-5-quinolinyl)oxy]ethyl}-4-piperidinyl)methyl]-2h-1,4-benzoxazin-3(4h)-one
Theoretical properties:
molecular_formula: C26H29N3O3
molecular_weight: 431.5 g/mol
exact_mass: 431.22089180 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 63.7 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: SB-649,915 is a serotonin reuptake inhibitor and 5-HT1A and 5-HT1B receptor antagonist which is being investigated for its antidepressant effects. Relative to the selective serotonin reuptake inhibitors (SSRIs), SB-649,915 has a faster onset of action and may also have greater clinical efficacy as well. This can be attributed to blockade of 5-HT1A and 5-HT1B autoreceptors which inhibit serotonin release.
Compound: 3,4-Dihydroxystyrene
SMILES: Oc1c(O)ccc(c1)C=C
InChIKey: FBTSUTGMWBDAAC-UHFFFAOYSA-N
Synonyms: 3,4-Dihydroxystyrene, 4-Vinylbenzene-1,2-diol, 6053-02-7, 4-Vinylcatechol, 28C0I29E70, DTXSID20209275, RefChem:91162, DTXCID40131766, 4-ethenylbenzene-1,2-diol, 3,4-Styrenediol, 3,4-Dihydroxy Styrene (stabilized with BHT 1 % w/w), MFCD10699523, 4-Vinylpyrocatechol, Vinylcatechol, 3,4-Styrenediol; 4-Vinylcatechol; 4-Vinylpyrocatechol; Vinylcatechol;;, 4-Ethenyl-1,2-benzenediol, 3,4-Dihydroxylstyrene, 3,4-Dihydroxy Styrene, C06224, SCHEMBL170797, 1,2-Benzenediol, 4-ethenyl-, CHEBI:1390, SCHEMBL2140365, SCHEMBL6443716, SCHEMBL29403669, UNII-28C0I29E70, AKOS006304407, FD22064, SY298155, DB-347812, Q4634063, 3,4-Dihydroxy styrene - stabilized with BHT 1 % w/w, 3,4-Dihydroxy Styrene (stabilized with BHT 1 per cent w/w)
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,4-Dihydroxystyrene is a member of catechols.
wikipedia: 3,4-Dihydroxystyrene (DHS) is a centrally-acting inhibitor of the enzyme phenylalanine hydroxylase (PH). It is likely that DHS and other PH inhibitors will never have clinical applications on account of their capacity for inducing hyperphenylalaninemia and phenylketonuria.
Compound: NCI60_040171
SMILES: O=C1C(O)=C2C3=C[C@](OC3=C1C)(O)[C@H](C[C@@H](CC(C)=C[C@H](CC[C@H]4O[C@@H]2[C@@H]([C@@H](O)[C@H]4C)C)C)C)C
InChIKey: HKLDUJXJTQJSEJ-RDCIJNHGSA-N
Synonyms: NCI60_040171
Theoretical properties:
molecular_formula: C29H42O6
molecular_weight: 486.6 g/mol
exact_mass: 486.29813906 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 35
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 53873-21-5
SMILES: O=C1NC(=O)CC(C1(c2cc(OC)ccc2)CCCN(C)C)(C)C
InChIKey: UJFNSGBGJMRZKS-UHFFFAOYSA-N
Synonyms: 53873-21-5, P4HXVYBZ5F, DTXSID30968644, 2,6-Piperidinedione, 3-(3-(dimethylamino)propyl)-3-(3-methoxyphenyl)-4,4-dimethyl-, 3-(3-(Dimethylamino)propyl)-3-(3-methoxyphenyl)-4,4-dimethyl-2,6-piperidinedione, 3-[3-(Dimethylamino)propyl]-3-(3-methoxyphenyl)-4,4-dimethyl-2,6-piperidinedione, RefChem:910952, DTXCID301396217, Agn 2979, Agn-2979, 3-[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)-4,4-dimethylpiperidine-2,6-dione, 3-(3-Methoxyphenyl)-3-(3-dimethylaminopropyl)-4,4-dimethylpiperidine-2,6-dione, UNII-P4HXVYBZ5F, orb1740345, SCHEMBL3829559, CHEMBL4763898, SCHEMBL29392007, SC-48274 FREE BASE, UJFNSGBGJMRZKS-UHFFFAOYSA-N, Q4651676, 3(3-methoxyphenyl)-3-(3-dimethylaminopropyl)-4,4-dimethylpiperidine-2,6-dione, 3-(3-(DIMETHYLAMINO)PROPYL)-3-(M-METHOXYPHENYL)-4,4-DIMETHYL-2,6-PIPERIDINEDIONE, 3-(m-methoxyphenyl)-3-(gamma-N,N-dimethylaminopropyl)-4,4-dimethyl-2,6-dioxo-piperidine, Agn 2979, Agn-2979, C19H28N2O3, CID40914, SC 48274, SC-48274, LS-115213, 2,6-Piperidinedione, 3-(3-(dimethylamino)propyl)-3-(3-methoxyphenyl)-4,4-dimethyl-, 3-(3-Methoxyphenyl)-3-(3-dimethylaminopropyl)-4,4-dimethylpiperidine-2,6-dione, 53873-21-5
Theoretical properties:
molecular_formula: C19H28N2O3
molecular_weight: 332.4 g/mol
exact_mass: 332.20999276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Missoula: Rape and the Justice System in a College Town is a 2015 nonfiction book written by Jon Krakauer. It details the stories of several female students raped in Missoula, Montana, with many of the rapes linked in some way to the University of Montana and their football team. Krakauer attempts to illuminate why many victims do not wish to report their rapes to the police and he criticizes the justice system for giving the benefit of the doubt to assailants but not to victims. Krakauer was inspired to write the book when a friend revealed to him that she had been raped.
SMILES: O=C1C(N2CC2)=CC(=O)c3c1c(c(/C=C/CO)n3C)CO
InChIKey: MXPOCMVWFLDDLZ-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: APAZIQUONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: Brevianamide A
SMILES: O=C1N2[C@]3(C(=O)N[C@]14[C@H](C(C)(C)[C@@]5(C4)Nc6ccccc6C5=O)C3)CCC2
InChIKey: MWOFPQAPILIIPR-DJJZHVJBSA-N
Synonyms: Brevianamide A, 23402-09-7, L2S5E3NBIH, DTXSID90891803, NSC-208423, (1'R,2R,7'R,9'S)-10',10'-dimethylspiro[1H-indole-2,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione, (1'R,2R,7'R,9'S)-10',10'-dimethylspiro(1H-indole-2,11'-3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane)-2',3,14'-trione, RefChem:121340, DTXCID501031041, 10',10'-dimethylspiro(1H-indole-2,11'-3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane)-2',3,14'-trione, (+)-brevianamide A, (-)-Brevianamide A, NSC 208423, BREVIANAMID A, UNII-L2S5E3NBIH, BREVIANAMIDE A, (+)-, SCHEMBL29643938, NSC784315, NSC-784315, NS00094877, Q63409794, (1R,3S,5R,7R)-4,4-Dimethyl-13H-spiro[9,14-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-5,2'-indole]-3',8,13(1'H)-trione, (2'R,5AR,8AS,9AR)-2,3,8A,9-TETRAHYDRO-8,8-DIMETHYLSPIRO(5H,6H-5A,9A-(IMINOMETHANO)-1H-CYCLOPENT(F)INDOLIZINE-7(8H),2'-(2H)INDOLE)-3',5,10(1'H)-TRIONE, (2'R,5aR,8aS,9aR)-8,8-Dimethyl-2,3,8a,9-tetrahydro-1H,5H,6H,8H-spiro[5a,9a-(epiminomethano)cyclopenta[f]indolizine-7,2'-indole]-3',5,10(1'H)-trione, Spiro(5H,6H-5a,9a-(iminomethano)-1H-cyclopent(f)indolizine-7(8H),2'-(2H)indole)-3',5,10(1'H)-trione, 2,3,8a,9-tetrahydro-8,8-dimethyl- (VAN), SPIRO(5H,6H-5A,9A-(IMINOMETHANO)-1H-CYCLOPENT(F)INDOLIZINE-7(8H),2'-(2H)INDOLE)-3',5,10(1'H)-TRIONE, 2,3,8A,9-TETRAHYDRO-8,8-DIMETHYL-, (2'R,5AR,8AS,9AR)-, SPIRO(5H,6H-5A,9A-(IMINOMETHANO)-1H-CYCLOPENT(F)INDOLIZINE-7(8H),2'-INDOLINE)-3',5,10-TRIONE, 2,3,8A,9-TETRAHYDRO-8,8-DIMETHYL-
Theoretical properties:
molecular_formula: C21H23N3O3
molecular_weight: 365.4 g/mol
exact_mass: 365.17394160 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 27
topological_polar_surface_area: 78.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Brevianamides are indole alkaloids that belong to a class of naturally occurring 2,5-diketopiperazines produced as secondary metabolites of fungi in the genus Penicillium and Aspergillus.  Structurally similar to paraherquamides, they are a small class compounds that contain a bicyclo[2.2.2]diazoctane ring system.  One of the major secondary metabolites in Penicillium spores, they are responsible for inflammatory response in lung cells.
SMILES: O=C1N2[C@]3(C(=O)N[C@]14[C@H](C(C)(C)[C@]5(C4)Nc6ccccc6C5=O)C3)CCC2
InChIKey: MWOFPQAPILIIPR-RKTMXUFFSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: SCHEMBL108426
SMILES: O=C1C2C(C3CCC4(C(C3C1)CCC4C(C5OC(OC6OC(C(O)C(C6O)O)C)C(C)CC5)C)C)(CCC(C2)OC7OC(C(O)C(C7OC8OC(C(O)C(C8O)O)C)O)CO)C
InChIKey: QZOALWMSYRBZSA-UHFFFAOYSA-N
Synonyms: SCHEMBL108426
Theoretical properties:
molecular_formula: C45H74O17
molecular_weight: 887.1 g/mol
exact_mass: 886.49260089 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 17
rotatable_bond_count: 9
heavy_atom_count: 62
topological_polar_surface_area: 264 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Carotol
SMILES: O[C@@]12[C@@](CC=C(CC1)C)(CC[C@@H]2C(C)C)C
InChIKey: XZYQCFABZDVOPN-ILXRZTDVSA-N
Synonyms: Carotol, (+)-Carotol, 465-28-1, NT5C9M36DE, Carotol, (+)-, CAROTOL [MI], DTXSID101318114, (3R,3AS,8AR)-2,3,4,5,8,8A-HEXAHYDRO-6,8A-DIMETHYL-3-(1-METHYLETHYL)-3A(1H)-AZULENOL, 3A(1H)-AZULENOL, 2,3,4,5,8,8A-HEXAHYDRO-6,8A-DIMETHYL-3-(1-METHYLETHYL)-, (3R,3AS,8AR)-, 3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3alpha,3aalpha,8aalpha))-, RefChem:574706, DTXCID101747903, 866-557-4, (+)-8-Daucen-5-ol, (3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol, UNII-NT5C9M36DE, CHEBI:3431, SCHEMBL6514107, LMPR0103550001, 3aalpha(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3alpha-isopropyl-6,8aalpha-dimethyl-, (+)-, FC174952, NS00113997, C09628, Q5045553, (3R,3aS,8aR)-6,8a-Dimethyl-3-(propan-2-yl)-2,3,4,5,8,8a-hexahydroazulen-3a(1H)-ol
Theoretical properties:
molecular_formula: C15H26O
molecular_weight: 222.37 g/mol
exact_mass: 222.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carotol is a sesquiterpenoid.
wikipedia: Carotol was first isolated by scientists Asahina and Tsukamoto in 1925.  It is one of the primary components found in carrot seed oil comprising approximately 40% of this essential oil.  This sesquiterpene alcohol is thought to be formed in carrot seeds (Daucus carota L., Umbelliferae) during the vegetation period. Additionally, studies have shown that carotol may be involved in allelopathic interactions expressing activity as an antifungal, herbicidal and insecticidal agent.
Compound: macrophomic acid
SMILES: O=C(O)c1cc(OC)c(C(=O)C)c(c1)C
InChIKey: GWSISRLRTQOQNE-UHFFFAOYSA-N
Synonyms: macrophomic acid, 4-acetyl-3-methoxy-5-methylbenzoic acid, FWJ3488EA5, CHEBI:38227, RefChem:155003, 100507-74-2, UNII-FWJ3488EA5, SCHEMBL29500360, DTXSID601028487, Q6725521
Theoretical properties:
molecular_formula: C11H12O4
molecular_weight: 208.21 g/mol
exact_mass: 208.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Macrophomic acid is a methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It is functionally related to a benzoic acid. It is a conjugate acid of a macrophomate.
chebi: A methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively.
wikipedia: Macrophomic acid is a fungal metabolite isolated from the fungus Macrophoma commelinae. The enzyme macrophomate synthase converts 5-acetyl-4-methoxy-6-methyl-2-pyrone to 4-acetyl-3-methoxy-5-methyl-benzoic acid (macrophomic acid) through an unusual intermolecular Diels-Alder reaction (Scheme 1). The pathway to formation of macrophomic acid suggests that the enzyme is a natural Diels-Alderase. Formation of this type of aromatic ring compound normally proceeds via the shikimate and polyketide pathways; however, the production of macrophomic acid by macrophomate synthase proceeds totally differently. Learning about the production of macrophomic acid by a possible natural Diels-Alderase enzyme is important in understanding enzyme catalytic mechanisms. This knowledge can then be applied to organic synthesis.
Compound: Lineatin
SMILES: O1C([C@H]2[C@@]3(C[C@H]2O[C@H]1C3)C)(C)C
InChIKey: SHTFZHTWSLHVEB-BDNRQGISSA-N
Synonyms: Lineatin, 28ENL65Z06, DTXSID301028488, RefChem:924798, DTXCID301514059, 65035-34-9, (1R,2S,5R,7R)-1,3,3-trimethyl-4,6-dioxatricyclo[3.3.1.02,7]nonane, UNII-28ENL65Z06, Lineatin, (+/-)-, AS3ZP68UEF, (1R,2S,5R,7R)-1,3,3-TRIMETHYL-4,6-DIOXATRICYCLO(3.3.1.02,7)NONANE, LINEATIN [MI], (+)-LINEATIN, LINEATIN, (+)-, SCHEMBL432629, orb1696456, Q6553551, (1RS,2SR,5RS,7RS)-1,3,3-TRIMETHYL-4,6-DIOXATRICYCLO(3.3.1.02,7)NONANE, 4,6-DIOXATRICYCLO(3.3.1.02,7)NONANE, 1,3,3-TRIMETHYL-, (1R,2S,5R,7R)-, 4,6-DIOXATRICYCLO(3.3.1.02,7)NONANE, 1,3,3-TRIMETHYL-, (1RS,2SR,5RS,7RS)-
Theoretical properties:
molecular_formula: C10H16O2
molecular_weight: 168.23 g/mol
exact_mass: 168.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Lineatin is a pheromone produced by female striped ambrosia beetle, Trypodendron lineatum Olivier. These kinds of beetles are responsible for extensive damage of coniferous forest infestation in Europe and North America. Since lineatin can act as lures used for mass-trapping of  T. lineatum,  it is being studied to apply as a pest control reagent.