JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,4,6-Tri-tert-butylphenol
SMILES: Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
InChIKey: PFEFOYRSMXVNEL-UHFFFAOYSA-N
Synonyms: 2,4,6-Tri-tert-butylphenol, 732-26-3, 2,4,6-Tris(tert-butyl)phenol, Phenol, 2,4,6-tris(1,1-dimethylethyl)-, 2,4,6-Tris(1,1-dimethylethyl)phenol, TM02, DTXSID2021311, 99J2VIC675, NSC-14459, DTXCID401311, RefChem:82073, Phenol, 2,4,6-tri-tert-butyl-(6CI,7CI,8CI), 211-989-5, Voidox, 2,4,6-tritert-butylphenol, Alkofen B, 2,4,6-Tri-t-butylphenol, Phenol, 2,4,6-tri-tert-butyl-, MFCD00008821, P 23, NSC 14459, 2,4,6-Tri-tert-butyl-1-hydroxybenzene, 2,4,6-Tri-tert-butyl phenol, CAS-732-26-3, Tris(1,1-dimethylethyl)phenol, CCRIS 5845, Phenol, tris(1,1-dimethylethyl)-, EINECS 211-989-5, 2,4,6-TRI(TERT-BUTYL)PHENOL, UNII-99J2VIC675, HSDB 7727, 2,6-Tri-t-butylphenol, 2,6-Tri-tert-butylphenol, EC 211-989-5, SCHEMBL35141, 2,4,6-tri-t-butyl phenol, Phenol,4,6-tri-tert-butyl-, 2, 4, 6-tri-t-butylphenol, CHEMBL387905, orb3023379, orb3139137, SCHEMBL1171494, TM 02, NSC14459, 2,4,6-Tri-tert-butylhydroxybenzene, Tox21_202374, Tox21_300121, GEO-02350, 2,4,6-Tri-tert-butylphenol, 98%, 2,6-Tri-tert-butyl-1-hydroxybenzene, AKOS002268919, MSK8730-1000M, CS-W013766, Phenol,4,6-tris(1,1-dimethylethyl)-, TRI-TERT-BUTYLPHENOL, 2,4,6-, NCGC00164230-01, NCGC00164230-02, NCGC00164230-03, NCGC00254020-01, NCGC00259923-01, ST033356, SY012987, NS00005383, H11784, AB-131/40895185, F013727, 2,4,6-TRIS(1,1-DIMETHYLETHYL)PHENOL [HSDB], Q27272216, 2,4,6-Tri-tert-butylphenol Solution in Methanol, 1000ug/mL, InChI=1/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H
Theoretical properties:
molecular_formula: C18H30O
molecular_weight: 262.4 g/mol
exact_mass: 262.229665576 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystals from alcohol, petroleum ether
color: Crystals from alcohol, petroleum ether
boiling_point: 278 °C
melting_point: 131 °C
density: 0.864 g/cu cm at 27 °C
solubility: Soluble in most organic solvents
flash_point: 130.00 °C (266.00 °F) (closed cup)
vapor_pressure: 0.000661 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,4,6-Tri-tert-butylphenol (2,4,6-TTBP) is a phenol symmetrically substituted with three tert-butyl groups and thus strongly sterically hindered. 2,4,6-TTBP is a readily oxidizable aromatic compound and a weak acid. It oxidizes to give the deep-blue 2,4,6-tri-tert-butylphenoxy radical.  2,4,6-TTBP is related to 2,6-di-tert-butylphenol, which is widely used as an antioxidant in industrial applications.  These compounds are colorless solids.
Compound: 3,9-diethylidene-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILES: O1C(OCC2(C1)COC(=CC)OC2)=CC
InChIKey: ZNCFMBOWBMPEAC-UHFFFAOYSA-N
Synonyms: 3,9-diethylidene-2,4,8,10-tetraoxaspiro[5.5]undecane, 65967-52-4, Detosu, 2,4,8,10-Tetraoxaspiro[5.5]undecane, 3,9-diethylidene-, A2H1MR4CXK, 3,9-Diethylidene-2,4,8,10-tetraoxaspiro(5.5)undecane, DTXSID001219446, 2,4,8,10-Tetraoxaspiro(5.5)undecane, 3,9-diethylidene-, RefChem:487798, DTXCID001650751, 819-944-7, 3,9-di(ethylidene)-2,4,8,10-tetraoxaspiro[5.5]undecane, MFCD32854482, Acrylic Acid Impurity 3, UNII-A2H1MR4CXK, SCHEMBL317773, RM-1, ZNCFMBOWBMPEAC-UHFFFAOYSA-N, DB-204003, D97241, Q17521014, 3,9-di(ethylidene)-2,4,8,10-tetraoxaspiro[5,5]undecane
Theoretical properties:
molecular_formula: C11H16O4
molecular_weight: 212.24 g/mol
exact_mass: 212.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 36.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3,9-Diethylidene-2,4,8,10-tetraoxaspiro[5.5]undecane (DETOSU) is a bicyclic ketene acetal derived from the isomeric allyl acetal 3,9-divinyl-2,4,8,10-tetraoxaspiro[5.5]undecane (DVTOSU). As a bifunctional monomer, DETOSU is an important building block for polyorthoesters formed by the addition of diols to the activated double bond of the diketene acetal.
Compound: Octaethylporphine
SMILES: n1c2C(CC)=C(c1cc3[nH]c(cc4C(CC)=C(c(cc5[nH]c(c2)c(c5CC)CC)n4)CC)c(c3CC)CC)CC
InChIKey: HCIIFBHDBOCSAF-UHFFFAOYSA-N
Synonyms: Octaethylporphine, 2683-82-1, Octaethylporphyrin, 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine, 2,3,7,8,12,13,17,18-octaethylporphyrin, 21H,23H-Porphine, 2,3,7,8,12,13,17,18-octaethyl-, MFCD00009627, PD85YF7CEP, 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin, 2,3,7,8,12,13,17,18-Octaetioporphyrin, 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphin, C36H46N4, EINECS 220-243-8, UNII-PD85YF7CEP, SCHEMBL37749, SCHEMBL1614478, DTXSID2062589, SCHEMBL29392307, SCHEMBL29410673, CHEBI:52183, HCIIFBHDBOCSAF-UHFFFAOYSA-N, HCIIFBHDBOCSAF-UKMKPXHGSA-N, SBB008861, AKOS015838612, AB92732, AS-66974, SY051811, DB-047032, CS-0065700, NS00028205, O0234, ST50307143, Porphine, 1,2,3,4,5,6,7,8-octaethyl-, 2,3,7,8,12,13,17,18-octaethylporphine, T72198, Q27123291, 2,3,7,8,12,13,17,18-octaethyl-21h,23-h-porphine, 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine, 97%, 4,5,9,10,14,15,19,20-octaethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1(3),?.1?,(1)(1).1(1)(3),(1)?]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene, 4,5,9,10,14,15,19,20-octaethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1<3,6>.1< 8,11>.1<13,16>]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene, 4,5,9,10,14,15,19,20-octaethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1<3,6>.1< 8,11>.1<13,16>]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
Theoretical properties:
molecular_formula: C36H46N4
molecular_weight: 534.8 g/mol
exact_mass: 534.37224748 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 40
topological_polar_surface_area: 57.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Octaethylporphyrin is a member of porphyrins.
Compound: Triangulene
SMILES: c1-2c3c4cc5c1c(ccc5)Cc6c2c(ccc6)Cc3ccc4
InChIKey: YEBBJLDJFJIOFO-UHFFFAOYSA-N
Synonyms: Triangulene, 4H,8H-Dibenzo[cd,mn]pyrene, SCHEMBL29368959, YEBBJLDJFJIOFO-UHFFFAOYSA-N, DTXSID701337130, 188-06-7
Theoretical properties:
molecular_formula: C22H14
molecular_weight: 278.3 g/mol
exact_mass: 278.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 22
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Triangulene (also known as Clar's hydrocarbon) is the smallest triplet-ground-state polybenzenoid. It exists as a biradical with the chemical formula C22H12. It was first hypothesized by Czech chemist Erich Clar in 1953. Its first confirmed synthesis was published in a February 2017 issue of Nature Nanotechnology, in a project led by researchers David Fox and Anish Mistry at the University of Warwick in collaboration with IBM. Other attempts by Japanese researchers including Yasushi Morita and Takeji Takui have been successful only in making substituted triangulene derivatives.
A six-step synthesis yielded two isomers of dihydrotriangulene which were then deposited on xenon or copper base. The researchers used a combined scanning tunneling and atomic force microscope (STM/AFM) to remove individual hydrogen atoms. The synthesized molecule of triangulene remained stable at high-vacuum low-temperature conditions for four days, giving the scientists plenty of time to characterize it (also using STM/AFM).
Compound: Branaplam
SMILES: O(c1nnc(-c2c(O)cc(-c3cn[nH]c3)cc2)cc1)C4CC(NC(C4)(C)C)(C)C
InChIKey: STWTUEAWRAIWJG-UHFFFAOYSA-N
Synonyms: Branaplam, 1562338-42-4, LMI070, 5-(1H-pyrazol-4-yl)-2-(6-((2,2,6,6-tetramethylpiperidin-4-yl)oxy)pyridazin-3-yl)phenol, NVS-SM1, LMI-070, Branaplam [INN], Branaplam [USAN], NVP-LMI070-NX, P12R69543A, BRANAPLAM [WHO-DD], DTXSID801337133, 5-(1H-pyrazol-4-yl)-2-{6-[(2,2,6,6-tetramethylpiperidin-4-yl)oxy]pyridazin-3-yl}phenol, Phenol, 5-(1H-pyrazol-4-yl)-2-(6-((2,2,6,6-tetramethyl-4-piperidinyl)oxy)-3-pyridazinyl)-, branaplamum, RefChem:570188, DTXCID301767482, Branaplam (LMI070), MFCD29472288, 5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol, Branaplam (USAN/INN), Branaplam [USAN:INN], LMI070;NVS-SM1, orb1302690, CHEMBL4290141, LMI070 (NVS-SM1), SCHEMBL15475826, SCHEMBL22995506, SCHEMBL29365963, SCHEMBL29453333, SCHEMBL29471376, UNII-P12R69543A, LMI 070, LMI070 (NVS-SM1)?, STWTUEAWRAIWJG-UHFFFAOYSA-N, EX-A5962, BDBM50465914, s6642, WHO 10380, AKOS030526592, CS-5319, DB14918, BB178548, HY-19620, MS-26601, DB-123586, C92117, D12272, EN300-7537428, BRD-K08532119-001-01-5, Q27285985, 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethyl-4-piperidyl)oxy]pyridazin-3-yl]phenol
Theoretical properties:
molecular_formula: C22H27N5O2
molecular_weight: 393.5 g/mol
exact_mass: 393.21647512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 96 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BRANAPLAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Branaplam (development codes LMI070 and NVS-SM1) is a pyridazine derivative that is being studied as an experimental drug. It was originally developed by Novartis to treat spinal muscular atrophy (SMA); since 2020 it was being developed to treat Huntington's disease but the trial ended in 2023 due to toxicity concerns.
As a treatment for SMA, branaplam increases the amount of functional survival of motor neuron protein produced by the SMN2 gene through modifying its splicing pattern. It was studied since 2014 in a clinical trial in children with SMA type 1 until the study was discontinued in 2021.
In October 2020, Novartis announced that branaplam reduces the amount of huntingtin protein, which is one of the major therapeutic approaches in Huntington's disease. In 2021, U.S. Food and Drug Administration (FDA) granted an orphan drug status to branaplam for treatment of Huntington's disease, and Novartis announced that they would start clinical trials in 2021. In August 2022, Novartis temporarily halted the dosing with branaplam in its clinical studies, and in December 2022 the company discontinued the study due to negative safety signals.
Compound: 2,2-Diethoxytetrahydrofuran
SMILES: O1C(OCC)(OCC)CCC1
InChIKey: HRKTYSDVSRVOIP-UHFFFAOYSA-N
Synonyms: 2,2-Diethoxytetrahydrofuran, 52263-97-5, Furan, 2,2-diethoxytetrahydro-, GD3AP58UTV, NSC-618232, DTXSID60326839, Orthobutyric acid, 4-hydroxy-, diethyl ester, gamma-lactone, ORTHOBUTYRIC ACID, 4-HYDROXY-, DIETHYL ESTER, .GAMMA.-LACTONE, RefChem:81000, DTXCID00277952, 633-422-4, HRKTYSDVSRVOIP-UHFFFAOYSA-N, 2,2-diethoxyoxolane, MFCD31978039, diethoxytetrahydrofuran, NSC618232, diethoxy-tetrahydrofuran, starbld0047479, UNII-GD3AP58UTV, SCHEMBL372830, AC8851, SY251483, Q17748251
Theoretical properties:
molecular_formula: C8H16O3
molecular_weight: 160.21 g/mol
exact_mass: 160.109944368 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 27.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,2-Diethoxytetrahydrofuran is a cyclic orthoester which can be reacted with diols to biodegradable polyorthoesters.
Compound: 4-Ipomeanol
SMILES: O=C(c1cocc1)CCC(O)C
InChIKey: RJYQLMILDVERHH-UHFFFAOYSA-N
Synonyms: 4-Ipomeanol, 1-(furan-3-yl)-4-hydroxypentan-1-one, URT1FLO407, NSC-349438, 36878-93-0, (+-)-4-ipomeanol, (+-)-isomer of 4-ipomeanol, RefChem:99486, 32954-58-8, IPOMEANOL, 1-Pentanone, 1-(3-furanyl)-4-hydroxy-, 1-(3-Furyl)-4-hydroxy-1-pentanone, (+/-)-4-Ipomeanol, NSC349438, 55659-41-1, NSC 349438, CHEMBL1743358, 1-Pentanone, 1-(3-furanyl)-4-hydroxy-, (+/-)-, 1-(3-Furyl)-4-hydroxypentanone, CCRIS 705, HSDB 3498, 1-(beta-Furyl)-4-hydroxypentanone, 1-(3-Furyl)-4-hydroxy-4-pentanone, Pentanone, 1-(3-furyl)-4-hydroxy-, UNII-URT1FLO407, NSC 644432, 1-Pentanone, 1-(3-furyl)-4-hydroxy-, NSC644432, NSC644433, NSC 644433, SCHEMBL61911, 3-(4-Hydroxypentanoyl)furan, DTXSID10866492, CHEBI:173764, RJYQLMILDVERHH-UHFFFAOYSA-N, BDBM50418090, AKOS006279860, 1-(3-furyl)-4-hydroxy-pentan-1-one, 1-(uran-3-yl)-4-hydroxypentan-1-one, 1-(3-Furyl)-4-hydroxy-1-pentanone #, NCI60_003112, PD011914, NS00125016, 1-(3-Furanyl)-4-hydroxy-1-pentanone, 9CI, Q27291230, 1-(3-Furanyl)-4-hydroxy-1-pentanone; 1-(3-Furyl)-4-hydroxy-1-pentanone; Ipomeanol
Theoretical properties:
molecular_formula: C9H12O3
molecular_weight: 168.19 g/mol
exact_mass: 168.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 50.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Chloroform > 100 (mg/mL)
vapor_pressure: 0.000632 [mmHg]
Descriptions:
pubchem: 4-Ipomeanol is an aromatic ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Ipomeanol (4-IPO) is a pulmonary pre-toxin isolated from sweet potatoes infected with the fungus Fusarium solani. One of the 4-IPO metabolites is toxic to the lungs, liver and kidney in humans and animals. This metabolite can covalently bind to proteins, thereby interfering with normal cell processes.
The toxic metabolite, an enedial, is mostly formed in the bronchiolar exocrine cells (club cells) in the lungs of rodents. Necrosis of bronchiolar cells is therefore the primary damaging effect of the toxin, due to this location of metabolism. The secondary pathological effects are edema, congestion and hemorrhage caused by the destruction of the bronchiolar exocrine cells. In humans the metabolite is mostly formed in the liver, and causes liver toxicity.
SMILES: O=C(O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIKey: YHGJECVSSKXFCJ-KUBAVDMBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6<i>Z</i>,9<i>Z</i>,12<i>Z</i>,15<i>Z</i>,18<i>Z</i>,21<i>Z</i>-isomer).
SMILES: O=C/1Nc2ccccc2\C1=C\3/C(=O)NC(=C3)c4c5c(ccc(c5)O)[nH]c4
InChIKey: XAPNKXIRQFHCHN-QGOAFFKASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of hydroxyindoles resulting from the formal oxidative coupling between the 3-position of 1,3-dihydro-2<em>H</em>-indol-2-one and the 3-position of 1,3-dihydro-2<em>H</em>-pyrrol-2-one, which is substituted at the 5 position by a 5-hydroxy-1<em>H</em>-indol-3-yl group, where the newly-formed double bond has <i>E</i> configuration. It is a purple chromobacterial pigment that has antibacterial, antifungal, antiprotozoan, and anticancer properties.
chembl: VIOLACEIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: SCHEMBL2043872
SMILES: N(C12c3c(cccc3)CC1CCCC2)C
InChIKey: KQLIVVYSTDBTMZ-UHFFFAOYSA-N
Synonyms: SCHEMBL2043872, DTXSID101337144, N-Methyl-1,2,3,4,9,9a-hexahydro-4aH-fluoren-4a-amine
Theoretical properties:
molecular_formula: C14H19N
molecular_weight: 201.31 g/mol
exact_mass: 201.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Kukoamine A
SMILES: O=C(NCCCNCCCCNCCCNC(=O)CCc1cc(O)c(O)cc1)CCc2cc(O)c(O)cc2
InChIKey: IOLDDENZPBFBHV-UHFFFAOYSA-N
Synonyms: Kukoamine A, 75288-96-9, 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide, 9YM64FBW2R, DTXSID401318256, 3-(3,4-dihydroxyphenyl)-N-(3-(4-(3-(3-(3,4-dihydroxyphenyl)propanoylamino)propylamino)butylamino)propyl)propanamide, N(1),N(12)-bis(dihydrocaffeoyl)spermine, RefChem:924273, DTXCID701748042, MFCD29904538, CHEMBL79129, N1,N12-Bis(dihydrocaffeoyl) spermine, N1,N2-bis(dihydrocaffeoyl)spermine, kukoamine, A1BDT, Kukoamine A (Standard), orb1297612, orb3139711, SCHEMBL16547596, SCHEMBL29372410, SCHEMBL30255643, CHEBI:81220, HY-N2392R, 1,14-Bis(dihydrocaffeoyl)spermine, HY-N2392, BDBM50240622, MSK158321, AKOS032945995, ZINC-13513540, EBC-616760, FK74515, 3-(3,4-dihydroxyphenyl)-N-(3-{[4-({3-[3-(3,4-dihydroxyphenyl)propanamido]propyl}amino)butyl]amino}propyl)propanamide, AC-34134, DA-54700, MS-29818, CS-0022594, C17615, Q27155166, Benzenepropanamide, N,N'-[1,4-butanediylbis(imino-3,1-propanediyl)]bis[3,4-dihydroxy-, N,N'-[1,4-butanediylbis(imino-3,1-propanediyl)]bis[3,4-dihydroxybenzenepropanamide], 3-(3,4-Bis(oxidanyl)phenyl)-N-(3-(4-(3-(3-(3,4-bis(oxidanyl)phenyl)propanoylamino)propylamino)butylamino)propyl)propanamide, 3-(3,4-Dihydroxy-phenyl)-N-[3-(4-{3-[3-(3,4-dihydroxy-phenyl)-propionylamino]-propylamino}-butylamino)-propyl]-propionamide, N,N'-((butane-1,4-diylbis(azanediyl))bis(propane-3,1-diyl))bis(3-(3,4-dihydroxyphenyl)propanamide), N,N'-[Butane-1,4-diylbis(azanediylpropane-3,1-diyl)]bis[3-(3,4-dihydroxyphenyl)propanamide]
Theoretical properties:
molecular_formula: C28H42N4O6
molecular_weight: 530.7 g/mol
exact_mass: 530.31043507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 19
heavy_atom_count: 38
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Kukoamine A is an amine.
chembl: KUKOAMINE A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Kukoamines are chemicals that are present in some plants including Lycium chinense, potatoes, and tomatoes.  The most prevalent example is kukoamine A; others include kukoamine B, C, and D.
Chemically, kukoamines are catechols and also dihydrocaffeic acid derivatives of polyamines.
Compound: Anordiol
SMILES: O[C@]1(C#C)[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@](C4)(O)C#C)CC3)C)CC2)CC1)C
InChIKey: HUUUMTTWAPMBMU-ZBJWQKIUSA-N
Synonyms: Anordiol, 1045-29-0, AF-45, H241, 5G6H10Z92J, Dicyclopenta(a,f)naphthalene-1,7-diol, 1,7-diethynylhexadecahydro-8a,10a-dimethyl-, (1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-, H-241, DTXSID60909005, 2,17,Diethynyl-2,17-dihydroxy-A-norandrostane, RefChem:905699, DTXCID201338076, (2 alpha,5 alpha,17 alpha)-2-ethynyl-A-norpregn-20-yne-2,17-diol, (1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-1,7-Diethynylhexadecahydro-8a,10a-dimethyldicyclopenta(a,f)naphthalene-1,7-diol, (1r,3as,3br,5as,7r,8as,8bs,10as)-1,7-diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diol, Dicyclopenta(a,f)naphthalene-1,7-diol, 1,7-diethynylhexadecahydro-8a,10a-dimethyl-, (1R-(1alpha,3abeta,3balpha,5abeta,7alpha,8aalpha,8bbeta,10aalpha))-, NIOSH/RC9050700, (2R,3aS,3bS,5aS,6R,8aS,8bR,10aS)-2,6-diethynyl-3a,5a-dimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-diol, RC90507000, 2-Ethynyl-A-nor-17-alpha-pregn-20-yne-2-beta,17-diol, A-Nor-17-alpha-pregn-20-yne-2-beta,17-diol, 2-ethynyl-, AF 45 (pharmaceutical), UNII-5G6H10Z92J, H 241, AF 45, Anorethidrane Impurity 2, A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, (2-beta,5-alpha,17-alpha)-, orb1703732, SCHEMBL29519198, A-Nor-5-alpha,17-alpha-pregn-20-yne-2-beta,17-diol, 2-ethynyl-, AKOS040745564, Dicyclopenta[a,f]naphthalene-1,7-diol,1,7-diethynylhexadecahydro-8a,10a-dimethyl-, (1R,3aS,3bR,5aS,7R,8aS,8bS,10aS)-, HY-117038, Q27262091
Theoretical properties:
molecular_formula: C22H30O2
molecular_weight: 326.5 g/mol
exact_mass: 326.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Anordiol, or anordriol, also known as 2α,17α-diethynyl-A-nor-5α-androstane-2β,17β-diol, is a synthetic steroid-like mixed estrogen and antiestrogen and an active metabolite of anordrin, a postcoital contraceptive that is marketed and used in China. Relative to anordrin, anordiol has similar but more potent actions.
Compound: Sivifene
SMILES: O=[N+]([O-])c1c(NNC(=C2C=CC(=O)C=C2)c3ccc(O)cc3)ccc(c1)[N+](=O)[O-]
InChIKey: JOADKLYQCOMENH-UHFFFAOYSA-N
Synonyms: Sivifene, 2675-35-6, A-007, Sivifeno, XAV05295I5, 4,4'-Dihydroxybenzophenone 2,4-dinitrophenylhydrazone, DTXSID30949554, sivifenum, RefChem:886381, Aryl Hydrazone A-007 Gel, DTXCID401767497, Bis(4-hydroxyphenyl)methanone 2-(2,4-dinitrophenyl)hydrazone, 4-((2-(2,4-dinitrophenyl)hydrazin-1-ylidene)(4-hydroxyphenyl)methyl)phenol, Sivifene [USAN:INN], A 007, UNII-XAV05295I5, A007, 4,4'-Dihydroxybenzophenone-2,4-dinitrophenyl-hydrazone, Methanone, bis(4-hydroxyphenyl)-, (2,4-dinitrophenyl)hydrazone, Sivifene [USAN], 4,4'-{[2-(2,4-Dinitrophenyl)hydrazinylidene]methylene}diphenol, 4,4'-((2-(2,4-DINITROPHENYL)HYDRAZINYLIDENE)METHYLENE)DIPHENOL, Sivifene (USAN/INN), SIVIFENE [INN], SIVIFENE [WHO-DD], 4-[[2-(2,4-dinitrophenyl)hydrazinyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one, SCHEMBL18821, CBDivE_002876, CHEMBL307697, orb1298403, SCHEMBL13657372, SCHEMBL13657375, SCHEMBL29386100, bis(4-hydroxyphenyl)methanone (2,4-dinitrophenyl)hydrazone, AKOS000528225, AKOS026676522, DB05686, CID 5717660, HY-14801, TS-09937, CS-0003568, NS00069561, D09380, 4,4'-dihydroxybenzophenone-2,4-dinitrophenylhydrazone, Q27293750, 4-[N-(2,4-dinitroanilino)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
Theoretical properties:
molecular_formula: C19H14N4O6
molecular_weight: 394.3 g/mol
exact_mass: 394.09133418 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 156 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Sivifene (INN, USAN; developmental code name A-007) is a small-molecule antineoplastic agent and immunomodulator that was under development in the 2000s by Tigris Pharmaceuticals (now Kirax Corporation) as a topical treatment for cutaneous cancer metastases. It was specifically being investigated to treat high-grade squamous intraepithelial lesions (HSIL) associated with human papillomavirus (HPV) infection and invasive carcinomas of the anogenital area such as cervical, vaginal, and anal cancers. The drug reached phase II clinical trials prior to its discontinuation.
Initially, due to its structural similarity to tamoxifen, sivifene was thought to be a selective estrogen receptor modulator (SERM), but subsequent research revealed that it does not bind to the estrogen receptor (ER) and does not possess antiestrogenic activity. The actual mechanism of action of sivifene is unknown, but it is thought to produce its immunomodulating effects via upregulation of the CD45 T-lymphocyte cell surface receptor.