JAZL/ChemGist-CHON huggingface dataset:
Compound: Macromerine
SMILES: O(c1c(OC)ccc(c1)C(O)CN(C)C)C
InChIKey: YAIPYAQVBZPSSC-UHFFFAOYSA-N
Synonyms: Macromerine, 2970-95-8, I2097PW32Q, DTXSID70894756, alpha-((Dimethylamino)methyl)-3,4-dimethoxybenzenemethanol, Benzenemethanol, alpha-((dimethylamino)methyl)-3,4-dimethoxy-, Benzenemethanol, alpha-[(dimethylamino)methyl]-3,4-dimethoxy-, RefChem:915455, DTXCID801324314, 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol, 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethan-1-ol, 1-(3,4-DIMETHOXY-PHENYL)-2-DIMETHYLAMINO-ETHANOL, UNII-I2097PW32Q, DL-MACROMERINE, MACROMERINE [MI], (+/-)-MACROMERINE, SCHEMBL1246567, MACROMERINE, (+/-)-, MACROMERINE DL-FORM [MI], N-Dimethyl-3,4-dimethoxy beta-hydroxy beta-phenethylamine, AKOS011031843, 3,4-DIMETHOXY-N-METHYLEPINEPHRINE, N,N-dimethyl-3,4-dimethoxyphenyl-ethanolamine, 1-(3,4-dimethoxyphenyl)-2-dimethylaminoethanol, Q5480422, BENZENEMETHANOL, .ALPHA.-((DIMETHYLAMINO)METHYL)-3,4-DIMETHOXY-
Theoretical properties:
molecular_formula: C12H19NO3
molecular_weight: 225.28 g/mol
exact_mass: 225.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Macromerine, also known as β-hydroxy-3,4-dimethoxy-N,N-dimethylphenethylamine, is a phenethylamine derivative. It was first identified from the cactus Coryphantha macromeris.  It can also be found in C. runyonii, C. elephantidens, and other related members of the family Cactaceae.
SMILES: O=C1O[C@H]([C@H](C)[C@@H]([C@H]1C)O)C[C@H](O)/C=C\[C@@H]([C@H](O)[C@H](/C=C(/C[C@@H]([C@@H](O)[C@@H]([C@@H](OC(=O)N)[C@H](/C=C\C=C)C)C)C)\C)C)C
InChIKey: AADVCYNFEREWOS-OVUGINEWSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1O[C@H]([C@H](C)[C@@H]([C@H]1C)O)C[C@H](O)/C=C\[C@@H]([C@H](O)[C@H](/C=C(\C[C@@H]([C@@H](O)[C@@H]([C@@H](OC(=O)N)[C@H](/C=C\C=C)C)C)C)/C)C)C
InChIKey: AADVCYNFEREWOS-OBRABYBLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: DISERMOLIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: DIPIPANONE
SMILES: O=C(C(c1ccccc1)(c2ccccc2)CC(N3CCCCC3)C)CC
InChIKey: SVDHSZFEQYXRDC-UHFFFAOYSA-N
Synonyms: DIPIPANONE, Piperidylamidone, phenylpiperone, Dipipanona, 467-83-4, Dipipanonum, 4,4-Diphenyl-6-piperidino-3-heptanone, Acscn-9622, X188638Y2V, 4,4-diphenyl-6-(piperidin-1-yl)heptan-3-one, DTXSID50894759, 4,4-di(phenyl)-6-piperidin-1-ylheptan-3-one, RefChem:134750, DTXCID301324321, 207-399-2, IDS-ND-017, 3-Heptanone, 4,4-diphenyl-6-(1-piperidinyl)-, Phenylpiperon, 3-Heptanone, 4,4-diphenyl-6-piperidino-, Dipipanon, Piperidyl-amidon, Piperidyl amidone, Piperidyl-methadon, Dipipanone [INN:BAN], Dipipanonum [INN-Latin], Dipipanona [INN-Spanish], UNII-X188638Y2V, Pamedon(e), Dipipanone (BAN), EINECS 207-399-2, DIPIPANONE [MI], dl-4,4-diphenyl-6-piperidinoheptan-3-one, DIPIPANONE [INN], DIPIPANONE [WHO-DD], SCHEMBL25367, GTPL9081, Hoechst 10805 (Salt/Mix), DEA No. 9622, 378 C 48 (Salt/Mix), CHEMBL2111157, CHEBI:135479, Dipipanone hydrochloride (Salt/Mix), HY-U00328, Diconal tablets (dipipanone+cyclizine), CS-7346, DB01491, NS00044169, 6-PIPERIDINO-4,4-DIPHENYLHEPTAN-3-ONE, D12671, 4,4-Diphenyl-6-(1-piperidinyl)-3-heptanone #, 2-(1-PIPERIDINO)-4,4-DIPHENYL-5-HEPTANONE, Q4162039, piperidine, 1-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-
Theoretical properties:
molecular_formula: C24H31NO
molecular_weight: 349.5 g/mol
exact_mass: 349.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dipipanone is a diarylmethane.
chembl: DIPIPANONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dipipanone, sold under the brand names of Pipadone and Diconal is a strong opioid analgesic drug, used for acute pain by mouth (PO) for adults. It is often used in instances where morphine is indicated but cannot be used due to the patient being allergic to morphine. In analgesic potency 25 mg dipipanone is approximately equivalent to 10 mg morphine.
SMILES: N1(C(c2ccccc2)c3ccccc3)CCN(C/C=C/c4ccccc4)CC1
InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CINNARIZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 1-BUTENE
SMILES: C(=C)CC
InChIKey: VXNZUUAINFGPBY-UHFFFAOYSA-N
Synonyms: 1-BUTENE, But-1-ene, Ethylethylene, 106-98-9, 1-Butylene, alpha-Butylene, Butene-1, alpha-Butene, LY001N554L, DTXSID1026746, CHEBI:48362, RefChem:6715, DTXCID606746, 203-449-2, BUTENE, .alpha.-Butene, .alpha.-Butylene, 1-Butene-1-13C, 1-C4H8, 25167-67-3, Isotactic poly(1-butene), MFCD00009383, 1-Butene (ca. 10% in Hexane), 71057-26-6, Butene, 1-, 25036-29-7, 6993-22-2, CCRIS 8970, HSDB 179, EINECS 203-449-2, UNII-LY001N554L, But-1-ene (10% in Hexanes), Actipol E6, 1-BUTENE [HSDB], EC 203-449-2, SCHEMBL1328, SCHEMBL2650, SCHEMBL6239, 1-BUTENE [MI], 1-Butene, >=99%, SCHEMBL10862, SCHEMBL11691, SCHEMBL20545, SCHEMBL23338, SCHEMBL42018, SCHEMBL61513, SCHEMBL78942, SCHEMBL139311, SCHEMBL471963, SCHEMBL775491, SCHEMBL776313, CHEMBL117210, SCHEMBL1550299, SCHEMBL2884436, SCHEMBL3249421, SCHEMBL3814841, SCHEMBL5704729, SCHEMBL5704802, 1-Butene, >=99.6%, SCHEMBL10550667, 1-Butene (ca. 10% in Toluene), 1-Butene, >=99.0% (GC), AKOS009156841, DB-040719, B0689, B4410, B4411, NS00009034, InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H, Q2468763
Theoretical properties:
molecular_formula: C4H8
molecular_weight: 56.11 g/mol
exact_mass: 56.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas
color: Colorless gas
odor: Slightly aromatic odor
boiling_point: 21 °F at 760 mmHg (NTP, 1992)
melting_point: -301.5 °F (NTP, 1992)
density: 0.6255 at 19.9 °F (NTP, 1992) - Less dense than water; will float
solubility: Insoluble (NTP, 1992)
flash_point: -110 °F (NTP, 1992)
vapor_pressure: 3480 mmHg at 70 °F (NTP, 1992)
Descriptions:
pubchem: But-1-ene is a butene with unsaturation at position 1.
chebi: A butene with unsaturation at position 1.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Butene (IUPAC name: But-1-ene, also known as 1-butylene) is the organic compound with the formula CH3CH2CH=CH2. It is a colorless gas, but easily condensed to give a colorless liquid. It is classified as a linear alpha-olefin (terminal alkene). It is one of the isomers of butene (butylene). It is a precursor to diverse products.
Compound: Taribavirin
SMILES: O1[C@@H](n2nc(C(=N)N)nc2)[C@H](O)[C@@H]([C@H]1CO)O
InChIKey: NHKZSTHOYNWEEZ-AFCXAGJDSA-N
Synonyms: Taribavirin, Viramidine, 119567-79-2, Ribamidine, Ribavirin amidine, taribavirina, taribavirine, 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide, R3B1994K2E, DTXSID80894181, 1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamidine, taribavirinum, 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-1,2,4-triazole-3-carboximidamide, RefChem:187456, DTXCID201324223, Taribavirin [INN], Taribavirin free base, 1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide, 1H-1,2,4-Triazole-3-carboximidamide, 1-beta-D-ribofuranosyl-, 1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-1,2,4-triazole-3-carboximidamide, Prodrug of Ribavirin, UNII-R3B1994K2E, NSC627433, TARIBAVIRIN [MI], SCHEMBL40670, TARIBAVIRIN [WHO-DD], orb1706577, 1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboximidine, CHEMBL2111108, CHEBI:134989, 1-.Beta.-D-Ribofuranosyl-1,2,4-triazole-3-carboximidine hydrochloride, EX-A15690, AKOS040742679, DB06408, 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamidine, AV178051, DA-78202, HY-10545, CS-0002635, NS00069187, Q7686009, R1Y
Theoretical properties:
molecular_formula: C8H13N5O4
molecular_weight: 243.22 g/mol
exact_mass: 243.09675391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 151 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Taribavirin is a nucleobase-containing molecular entity.
chembl: TARIBAVIRIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Taribavirin (rINN; also known as viramidine, codenamed ICN 3142) is an antiviral drug in Phase III human trials, but not yet approved for pharmaceutical use. It is a prodrug of ribavirin, active against a number of DNA and RNA viruses. Taribavirin has better liver-targeting than ribavirin, and has a shorter life in the body due to less penetration and storage in red blood cells. It is expected eventually to be the drug of choice for viral hepatitis syndromes in which ribavirin is active. These include hepatitis C and perhaps also hepatitis B and yellow fever.
Compound: Diacetolol
SMILES: O=C(Nc1cc(c(OCC(O)CNC(C)C)cc1)C(=O)C)C
InChIKey: AWOGXJOBNAWQSF-UHFFFAOYSA-N
Synonyms: Diacetolol, 22568-64-5, Diacetololum, 4ER0CZ5G7C, Acetamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, (+-)-, Acetyl acebutolol, RefChem:132546, RS-1-(4-acetamido-2-acetylphenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride, 245-088-3, rac Diacetolol, (+/-)-Diacetolol, N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)-propoxy)phenyl)acetamide, N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide, (+/-)-N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]acetamide, Acetylacebutolol, N-(3-acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide, (1)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide, N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide, (+-)-Diacetolol, M and B 16942, Diacetolol [INN:BAN], N-[3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide, Diacetololum [INN-Latin], EINECS 245-088-3, 28197-69-5, UNII-4ER0CZ5G7C, BRN 2156350, rac-Diacetolol, DTXSID70865421, AWOGXJOBNAWQSF-UHFFFAOYSA-N, DL-1-(2-Acetyl-4-acetamidophenoxy)-2-hydroxy-3-isopropylaminopropane, Acebutolol impurity B, DIACETOLOL [INN], Acebutolol EP Impurity B, (RS)-1-(2-Acetyl-4-acetamidophenoxy)-2-hydroxy-3-isopropylaminopropane, Acebutolol impurity B CRS, (+-)-N-(3-Acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide, DIACETOLOL [WHO-DD], SCHEMBL828479, orb1909173, CHEMBL2110821, SCHEMBL29482608, MFCD00864561, Acetanilide, 3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)-, DL-, AKOS027288882, EBC-170021, ID27503, HY-100635, CS-0019867, NS00001306, E76509, EN300-18166916, F601069, Q5270217, ACEBUTOLOL HYDROCHLORIDE IMPURITY B [EP IMPURITY], Z2037280151, DL-3'-Acetyl-4'-[2-hydroxy-3-(isopropylamino)propoxy]a cetanilide, (+/-)-3'-ACETYL-4'-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)ACETANILIDE, ACETAMIDE,N-[3-ACETYL-4-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]PHENYL]-,(?-, N-(3-ACETYL-4-((2RS)-2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)ACETAMIDE, ACETAMIDE, N-(3-ACETYL-4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)PHENYL)-, (+/-)-, N-[3-ACETYL-4-[(2RS)-2-HYDROXY-3-[(1-METHYLETHYL) AMINO] PROPOXY] PHENYL] ACETAMIDE
Theoretical properties:
molecular_formula: C16H24N2O4
molecular_weight: 308.37 g/mol
exact_mass: 308.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 22
topological_polar_surface_area: 87.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIACETOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Diacetolol is the primary metabolite of acebutolol. It is a beta blocker and anti-arrhythmic agent.
Compound: TETRAHYDROPYRAN
SMILES: O1CCCCC1
InChIKey: DHXVGJBLRPWPCS-UHFFFAOYSA-N
Synonyms: TETRAHYDROPYRAN, 142-68-7, Oxane, Tetrahydro-2H-pyran, Oxacyclohexane, 2H-Pyran, tetrahydro-, Pentamethylene oxide, Tetrahydropyrane, 2H-tetrahydropyran, V06I3ILG6B, NSC-65448, DTXSID3059719, CHEBI:46941, RefChem:188700, DTXCID3034612, 205-552-8, MFCD00006585, PYE, Tetrahydro-4H-pyran, Oxane (VAN), EINECS 205-552-8, UNII-V06I3ILG6B, tetrahydro-pyran, HSDB 126, pyran, tetrahydro-, 1,1-dioxane, NSC 65448, AI3-16499, GlyTouCan:G85255VY, SCHEMBL1150, TETRAHYDROPYRAN [MI], SCHEMBL13487, SCHEMBL23036, SCHEMBL23607, SCHEMBL50539, SCHEMBL50700, SCHEMBL50990, SCHEMBL872348, TETRAHYDROPYRAN [HSDB], SCHEMBL1780497, SCHEMBL1987533, SCHEMBL2877761, SCHEMBL3367656, SCHEMBL5084611, SCHEMBL5257658, SCHEMBL6235456, SCHEMBL6675099, SCHEMBL7000059, SCHEMBL8727316, SCHEMBL16797738, SCHEMBL18394282, SCHEMBL19547118, SCHEMBL19584979, SCHEMBL20142385, SCHEMBL20554333, SCHEMBL21056142, Tetrahydropyran, anhydrous, 99%, G85255VY, NSC65448, AKOS009031627, DB02412, DB-042642, NS00021654, H11250, F005006, Q412815, InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H, F0001-0499
Theoretical properties:
molecular_formula: C5H10O
molecular_weight: 86.13 g/mol
exact_mass: 86.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS, MOBILE LIQUID
color: COLORLESS, MOBILE LIQUID
odor: PUNGENT, SWEETISH ODOR
density: 0.8814 @ 20 °C/4 °C
flash_point: -4.0 °F (-20 °C) CC
vapor_pressure: 71.5 [mmHg]
Descriptions:
pubchem: Oxane is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.
chebi: A saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom.
wikipedia: Tetrahydropyran (THP) is the organic compound consisting of a saturated six-membered ring containing five carbon atoms and one oxygen atom.  It is named by reference to pyran, which contains two double bonds, and may be produced from it by adding four hydrogens.  In 2013, its preferred IUPAC name was established as oxane.  The compound is a colourless volatile liquid. Derivatives of tetrahydropyran are, however, more common. 2-Tetrahydropyranyl (THP-) ethers derived from the reaction of alcohols and 3,4-dihydropyran are commonly used as protecting groups in organic synthesis.  Furthermore, a tetrahydropyran ring system, i.e., five carbon atoms and an oxygen, is the core of pyranose sugars, such as glucose.
Compound: Diproteverine
SMILES: O(c1c(OC(C)C)cc2CCN=C(c2c1)Cc3cc(OCC)c(OCC)cc3)C(C)C
InChIKey: APMMVXSVJLZZRR-UHFFFAOYSA-N
Synonyms: Diproteverine, 69373-95-1, Diproteverina, BRL 40015, Diproteverinum, 8A5OIA91GT, BRL-40015, 1-(3,4-Diethoxybenzyl)-3,4-dihydro-6,7-diisopropoxyisoquinoline, DTXSID10219464, RefChem:134863, DTXCID30141955, 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline, Diproteverinum [Latin], Diproteverina [Spanish], Diproteverine [INN:BAN], UNII-8A5OIA91GT, DIPROTEVERINE [INN], orb1700717, SCHEMBL1813390, CHEMBL2107657, AKOS040748259, HY-114638, CS-0063632, Q5280077, 1-[(3,4-Diethoxyphenyl)methyl]-6,7-bis[(propan-2-yl)oxy]-3,4-dihydroisoquinoline
Theoretical properties:
molecular_formula: C26H35NO4
molecular_weight: 425.6 g/mol
exact_mass: 425.25660860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 31
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIPROTEVERINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Diproteverine (usually as diproteverine hydrochloride) is a calcium channel blocker.
Compound: 4-Allylphenol
SMILES: Oc1ccc(CC=C)cc1
InChIKey: RGIBXDHONMXTLI-UHFFFAOYSA-N
Synonyms: 4-Allylphenol, Chavicol, 501-92-8, p-Allylphenol, 4-prop-2-enylphenol, p-Hydroxyallylbenzene, Phenol, 4-(2-propenyl)-, 4-(prop-2-en-1-yl)phenol, Phenol, p-allyl-, 4-(2-Propenyl)phenol, gamma-(p-Hydroxyphenyl)-alpha-propylene, Q5ER4K6969, NSC-290195, FEMA NO. 4075, CHEBI:50158, DTXSID60198210, RefChem:575452, DTXCID90120701, 207-929-2, p-Chavicol, MFCD01940501, 3-(4-Hydroxyphenyl)-1-propene, 4-(Prop-2-enyl)-phenol, .gamma.-(p-Hydroxyphenyl)-.alpha.-propylene, CCRIS 3208, EINECS 207-929-2, NSC 290195, UNII-Q5ER4K6969, alpha -propylene, p-Allyl-Phenol, 4-Allyl-Phenol, phenol, 4-allyl-, p-Hydroxyallylpropene, Eugenol EP Impurity D, CHAVICOL [MI], 4-(2-propenyl)-phenol, Phenol, p-allyl- (8CI), SCHEMBL30870, 4-ALLYLPHENOL [FHFI], CHEMBL108862, orb2695043, SCHEMBL2470763, SCHEMBL4319803, SCHEMBL7193019, SCHEMBL7251886, SCHEMBL9062903, 3-(p-Hydroxyphenyl)-1-propene, SCHEMBL13268700, RGIBXDHONMXTLI-UHFFFAOYSA-, AAA50192, Eugenol EP Impurity D (Free Base), AC1877, NSC290195, Phenol, 4-(2-propenyl)- (9CI), AKOS006278514, EBC-459049, CS-12298, SY045829, DB-106539, C3743, CS-0217169, NS00021177, C16930, EN300-698378, F398756, laquo gammaRaquo -(p-hydroxyphenyl)-alpha -propylene, Q2504388, InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
Theoretical properties:
molecular_formula: C9H10O
molecular_weight: 134.17 g/mol
exact_mass: 134.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 234.00 to 236.00 °C. @ 760.00 mm Hg
melting_point: 16 °C
density: 1.017-1.023
solubility: Insoluble in water
Descriptions:
pubchem: Chavicol is a phenylpropanoid that is phenol substituted by a prop-2-enyl group at position 4. It is a phenylpropanoid and a member of phenols.
chebi: A phenylpropanoid that is phenol substituted by a prop-2-enyl group at position 4.
chembl: CHAVICOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Eugenol  is an allyl chain-substituted guaiacol, a member of the allylbenzene class of chemical compounds. It is a colorless to pale yellow, aromatic oily liquid extracted from certain essential oils especially from clove, nutmeg, cinnamon, basil and bay leaf. It is present in concentrations of 80–90% in clove bud oil and at 82–88% in clove leaf oil. Containing eugenol, clove essential oil is obtained from unopened clove buds. Eugenol has a pleasant, spicy, clove-like scent. The name is derived from Eugenia caryophyllata, the former Linnean nomenclature term for cloves. The currently accepted name is Syzygium aromaticum.
Compound: Picrocrocin
SMILES: O=CC1=C(C[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)CC1(C)C)C
InChIKey: WMHJCSAICLADIN-WYWSWGBSSA-N
Synonyms: Picrocrocin, 138-55-6, 1-Cyclohexene-1-carboxaldehyde, 4-(beta-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)-, ON5B022511, (R)-4-(beta-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde, CHEBI:53168, DTXSID40160450, (1R)-4-formyl-3,5,5-trimethylcyclohex-3-en-1-yl beta-D-glucopyranoside, (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde, (4R)-2,6,6-trimethyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohexene-1-carbaldehyde, RefChem:174190, DTXCID0082941, Picrocrocine, saffron-bitter, (R)-2,6,6-trimethyl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)cyclohex-1-ene-1-carbaldehyde, Saffronbitter, Safranbitter, UNII-ON5B022511, Picrocrocin (Standard), PICROCROCIN [MI], SCHEMBL22180, orb1297245, HY-N4114R, WMHJCSAICLADIN-WYWSWGBSSA-N, HY-N4114, MSK15440, AKOS027326831, EBC-615382, (4R)-2,6,6-Trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde, AC-34396, AS-79122, MP156887, CS-0032123, NS00094694, C17055, E80643, Q289866, (4R)-4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE, (4R)-4-(b-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde, 1-Cyclohexene-1-carboxaldehyde, 4-(|A-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)-, 1-Cyclohexene-1-carboxaldehyde, 4-(beta-D-glucopyranosyloxy)-2,6,6-trimethyl-, (R)-, 1-Cyclohexene-1-carboxaldehyde, 4-(ss-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)-, (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexene-1-carbaldehyde, (4R)-2,6,6-Trimethyl-4-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde
Theoretical properties:
molecular_formula: C16H26O7
molecular_weight: 330.37 g/mol
exact_mass: 330.16785316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Picrocrocin is a beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. It is functionally related to a beta-cyclocitral.
chebi: A β-<small>D</small>-glucoside of β-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron.
wikipedia: Picrocrocin is a monoterpene glycoside precursor of safranal.  It is found in the spice saffron, which comes from the crocus flower.  Picrocrocin has a bitter taste, and is the chemical most responsible for the taste of saffron.
During the drying process, picrocrocin liberates the aglycone (HTCC, C10H16O2) due to the action of the enzyme glucosidase.  The aglycone is then transformed to safranal by dehydration.  Picrocrocin is a degradation product of the carotenoid zeaxanthin.