JAZL/ChemGist-CHON huggingface dataset:
Compound: JWH-302
SMILES: O=C(c1c2c(cccc2)n(c1)CCCCC)Cc3cc(OC)ccc3
InChIKey: XZVYWLVYUAQEIM-UHFFFAOYSA-N
Synonyms: JWH-302, 864445-45-4, JWH 302, DQF20NHW2M, Ethanone, 2-(3-methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)-, DTXSID60467554, RefChem:1087907, DTXCID50418373, 2-(3-Methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone, 2-(3-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone, UNII-DQF20NHW2M, CHEMBL186674, SCHEMBL2471302, SCHEMBL29388665, SCHEMBL29410252, XZVYWLVYUAQEIM-UHFFFAOYSA-N, BDBM50170333, CCG-208748, 1-pentyl-3-(3-methoxyphenylacetyl)indole, CJ175179, NS00017322, Q15409415, 2-(3-methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)-ethanone, 2-(3-Methoxy-phenyl)-1-(1-pentyl-1H-indol-3-yl)-ethanone, 2-(3-Methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one, JWH-302 [2-(3-Methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)-ethanone]
Theoretical properties:
molecular_formula: C22H25NO2
molecular_weight: 335.4 g/mol
exact_mass: 335.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 25
topological_polar_surface_area: 31.2 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: JWH-302 (1-pentyl-3-(3-methoxyphenylacetyl)indole) is an analgesic chemical from the phenylacetylindole family, which acts as a cannabinoid agonist with moderate affinity at both the CB1 and CB2 receptors. It is a positional isomer of the more common drug JWH-250, though it is slightly less potent with a Ki of 17 nM at CB1, compared to 11 nM for JWH-250. Because of their identical molecular weight and similar fragmentation patterns, JWH-302 and JWH-250 can be very difficult to distinguish by GC-MS testing.
In the United States, CB1 receptor agonists of the 3-phenylacetylindole class such as JWH-302 are Schedule I Controlled Substances.
SMILES: O1[C@@]2(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C=C3[C@](O)(C[C@@H](O)CC3(C)C)C)\C)\C)/C)/C)C(C[C@@H](C[C@@]12C)O)(C)C
InChIKey: PGYAYSRVSAJXTE-CLONMANBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An epoxycarotenoid that is 6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-β,β-carotene which is substituted by hydroxy groups at the 3, 3', and 5 positions.
Compound: Magellanine
SMILES: O=C1C=C(C[C@@H]2[C@@]13[C@@H]([C@H]4CCN(C[C@H]4C3)C)[C@@H](O)C2)C
InChIKey: ADRPSBGLUHNVOU-INSRFAMQSA-N
Synonyms: Magellanine, (-)-Magellanine, 61273-75-4, BLX5LW8WRA, DTXSID90976765, (1S,3S,8S,9R,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one, 1H-Benzo(3a,4)pentaleno(2,1-c)pyridin-1-one, 4,4a,5,6,6a,6b,7,8,9,10,10a,11-dodecahydro-6-hydroxy-3,9-dimethyl-, (4aS-(4aalpha,6alpha,6abeta,6balpha,10aalpha,11aR*))-, (6S)-3,6-dimethyl-6,7-dihydro-5H-benzofuran-4-one, (1S,3S,8S,9R,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo(7.7.0.01,12.03,8)hexadec-14-en-16-one, RefChem:155145, DTXCID301404135, C09886, UNII-BLX5LW8WRA, CHEBI:6634, orb2813843, Q6730091, (4AS,6S,6AR,6BS,10AS,11AS)-4,4A,5,6,6A,6B,7,8,9,10,10A,11-DODECAHYDRO-6-HYDROXY-3,9-DIMETHYL-1H-BENZO(3A,4)PENTALENO(2,1-C)PYRIDIN-1-ONE, (4aS,6S,6aR,6bS,10aS,11aS)-6-Hydroxy-3,9-dimethyl-4,4a,5,6,6a,6b,7,8,9,10,10a,11-dodecahydro-1H-benzo[3a,4]pentaleno[2,1-c]pyridin-1-one, 1H-Benzo(3a,4)pentaleno(2,1-c)pyridin-1-one, 4,4a,5,6,6a,6b,7,8,9,10,10a,11-dodecahydro-6-hydroxy-3,9-dimethyl-, (4aS,6S,6aR,6bS,10aS,11aS)-, 1H-BENZO(3A,4)PENTALENO(2,1-C)PYRIDIN-1-ONE, 4,4A,5,6,6A,6B,7,8,9,10,10A,11-DODECAHYDRO-6-HYDROXY-3,9-DIMETHYL-, (4AS-(4A.ALPHA.,6.ALPHA.,6A.BETA.,6B.ALPHA.,10A.ALPHA.,11AR*))-
Theoretical properties:
molecular_formula: C17H25NO2
molecular_weight: 275.4 g/mol
exact_mass: 275.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Magellanine is a member of piperidines.
wikipedia: (−)-Magellanine is a member of the Lycopodium alkaloid class of natural products.  It was isolated from the club moss Lycopodium magellanicum in 1976. It has been synthesized five times, with the first synthesis having been completed by the Larry E. Overman group at the University of California, Irvine in 1993. It has also been synthesized by the Leo Paquette group in 1993 at Ohio State University, the Chun-Chen Liao group in 2002 at National Tsing Hua University, the Miyuki Ishikazi and Tamiko Takahashi groups in 2005 at the Josai International University and Tokyo University of Science, and the Chisato Mukai group in 2007 at the Kanazawa University. One partial synthesis was completed by the A. I. Meyers group in 1995 at Colorado State University.
Biosynthetically, it is thought to have been derived from lysine.  This was determined by conducting feeding studies of radiolabeled precursors.
Compound: STAUPRIMIDE
SMILES: O=C1NC(=O)c2c1c3c4n([C@]5(O[C@@H](n6c4c2c7c6cccc7)C[C@H]([C@H]5OC)N(C(=O)c8ccccc8)C)C)c9c3cccc9
InChIKey: MQCCJEYZKWZQHU-MPRCCEKMSA-N
Synonyms: STAUPRIMIDE, 154589-96-5, N-Benzoyl-7-oxostaurosporine, 7-Oxo-midostaurin, T7R6VV8WUL, Benzamide, N-((9S,10R,11R,13R)-2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1,3-dioxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3,2,1-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methyl-, N-((9S,10R,11R,13R)-2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-1,3-dioxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3,2,1-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methylbenzamide, BENZAMIDE, N-(2,3,10,11,12,13-HEXAHYDRO-10-METHOXY-9-METHYL-1,3-DIOXO-9,13-EPOXY-1H,9H-DIINDOLO(1,2,3-GH:3,2,1-LM)PYRROLO(3,4-J)(1,7)BENZODIAZONIN-11-YL)-N-METHYL-, (9S-(9.ALPHA.,10.BETA.,11.BETA.,13.ALPHA.))-, Benzamide, N-(2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1,3-dioxo-9,13-epoxy-1H,9H-diindolo(1,2,3-gh:3,2,1-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-N-methyl-, (9S-(9alpha,10beta,11beta,13alpha))-, RefChem:185387, N-[(2S,3R,4R,6R)-3-Methoxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide, C35H28N4O5, UNII-T7R6VV8WUL, SCHEMBL29682101, HY-N6747, HB3011, AKOS024457783, CS-3530, Stauprimide - CAS 154589-96-5, BS162747, DA-58105, HY-15126, Q7604751, N-((5R,7R,8R,9S)-8-methoxy-9-methyl-14,16-dioxo-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-triaza-5,9-methanodibenzo[b,h]cyclonona[jkl]cyclopenta[e]-as-indacen-7-yl)-N-methylbenzamide, N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-benzamide
Theoretical properties:
molecular_formula: C35H28N4O5
molecular_weight: 584.6 g/mol
exact_mass: 584.20597001 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 44
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Stauprimide is a semi-synthetic analog of the staurosporine family of indolocarbazoles. Stauprimide was first published in 1994 as part of an extensive structure-activity investigation to improve the selective inhibition of protein kinase C as a potential antitumor agent. More recently, stauprimide has been shown to increase the efficiency of the directed differentiation of mouse and human embryonic stem cells in synergy with defined extracellular signaling cues. Stauprimide interacts with NME2 (PUF) transcription factor to down-regulate c-Myc expression, leading to differentiation of stem cells.
Compound: 5'-Hydroxycastavinol
SMILES: O=C(C1(OC2(Oc3c(C1C2OC4OC(C(O)C(C4O)O)CO)c(O)cc(c3)O)c5cc(OC)c(O)c(c5)O)C)C
InChIKey: ADFRCNLBRJARNV-UHFFFAOYSA-N
Synonyms: 5'-Hydroxycastavinol, Castavinol C3, SCHEMBL26117538, CHEBI:191637, DTXSID301029755, Q5049609, 1-[9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]ethanone
Theoretical properties:
molecular_formula: C26H30O14
molecular_weight: 566.5 g/mol
exact_mass: 566.16355563 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 6
heavy_atom_count: 40
topological_polar_surface_area: 225 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5'-Hydroxycastavinol is a catechin.
Compound: Tryptophol
SMILES: OCCc1c2c(cccc2)[nH]c1
InChIKey: MBBOMCVGYCRMEA-UHFFFAOYSA-N
Synonyms: Tryptophol, 526-55-6, Indole-3-ethanol, 3-(2-Hydroxyethyl)indole, 1H-Indole-3-ethanol, 2-(1H-Indol-3-yl)ethanol, 3-Indolylethanol, Indoleethanol, Indole ethanol, DTXSID2060173, 5809LZ7G1U, NSC-3884, CHEBI:17890, RefChem:900693, DTXCID1041219, 208-393-2, 3-Indoleethanol, 2-(3-Indolyl)ethanol, Ethanol, 2-indol-3-yl-, 3-(beta-Hydroxyethyl)indole, ETHANOL, 3-INDOLYL-, 1H-Indolyl-3-ethanol, beta-Indol-3-ylethanol, 2-(1H-Indol-3-yl)-ethanol, NSC 3884, MFCD00005659, IEA, 2-(indol-3-yl)ethanol, Maybridge1_002422, .beta.-(3-Indole)ethanol, 3-(.beta.-Hydroxyethyl)indole, 2-indol-3-ylethan-1-ol, EINECS 208-393-2, BRN 0125553, 2-(3-INDOLE)ETHANOL, UNII-5809LZ7G1U, 3-indolethanol, Tryptaphol, 6, ZCW, (indol-3-yl)ethanol, 2-(3-Indolylethanol, b-(3-Indole)ethanol, TRYPTOPHOL [MI], beta-(3-Indole)ethanol, 2-(3-Indolyl)ethanol;, 3-(b-Hydroxyethyl)indole, 2-(indol-3-yl)-ethanol, bmse000473, 3-(2-Hydroxyethyl) Indole, 5-21-03-00061 (Beilstein Handbook Reference), MLS001250154, DivK1c_001174, SCHEMBL196126, WLN: T56 BMJ D2Q, 2-INDOLYL(3)-ETHANOL, CHEMBL226545, ISUPSL100239, orb1302489, orb3141481, SCHEMBL2432999, SCHEMBL5513682, SCHEMBL5846319, SCHEMBL15515563, SCHEMBL27631244, SCHEMBL29364545, BDBM92686, HMS548G02, MBBOMCVGYCRMEA-UHFFFAOYSA-, 2-(1H-Indol-3-yl)ethanol #, NSC3884, 3-(2-Hydroxy-ethyl)-1H-indole, 3-(2-Hydroxyethyl)indole, 97%, HMS2270O23, .BETA.-INDOLYLETHYL ALCOHOL, 3-.BETA.-HYDROXYETHYLINDOLE, 2-(3-INDOLYL)ETHYL ALCOHOL, 3-.OMEGA.-HYDROXYETHYLINDOLE, BBL027534, EBC-47210, s4858, SBB003950, STL382051, AKOS002666320, AC-3286, CCG-266289, CS-W010871, HY-W010155, MSK170045-100M, SB14961, CDS1_000134, NCGC00247328-01, 930395-07-6, AS-15780, SMR000686021, SY004666, DB-007578, DB-345928, Tryptophol Solution in Methanol, 100ug/mL, I0030, NS00014703, ST45023864, EN300-70080, C00955, T-8500, AE-508/40182784, F791072, Q5479351, F2113-0945, Z1123806416, 3-(2-Hydroxyethyl)indole, Vetec(TM) reagent grade, 97%, 08DD2DF3-02E7-44DC-9714-864651873577, InChI=1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
Theoretical properties:
molecular_formula: C10H11NO
molecular_weight: 161.20 g/mol
exact_mass: 161.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 36 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 59 °C
Descriptions:
pubchem: Tryptophol is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has a role as an auxin, a Saccharomyces cerevisiae metabolite and a plant metabolite.
chebi: An indolyl alcohol that is ethanol substituted by a 1<em>H</em>-indol-3-yl group at position 2.
wikipedia: Tryptophol is an aromatic alcohol that induces sleep in humans. It is found in wine as a secondary product of ethanol fermentation. It was first described by Felix Ehrlich in 1912. It is also produced by the trypanosomal parasite in sleeping sickness.
It forms in the liver as a side-effect of disulfiram treatment.
Compound: Annulatin
SMILES: O=c1c(OC)c(oc2c1c(O)cc(c2)O)-c3cc(O)c(O)c(c3)O
InChIKey: XWTLYULBWZQAAZ-UHFFFAOYSA-N
Synonyms: Annulatin, 3-O-methylmyricetin, 1486-67-5, myricetin 3-methyl ether, E49FR3626E, 5,7-dihydroxy-3-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, DTXSID40658069, RefChem:1077026, DTXCID50608818, UNII-E49FR3626E, Flavone, 3,4,5,5,7-pentahydroxy-3-methoxy-, 5,7-Dihydroxy-3-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methoxy-2-(3,4,5-trihydroxyphenyl)-, orb2813739, SCHEMBL10041306, CHEBI:193268, LMPK12112779, 5,7,3',4',5'-pentahydroxy-3-methoxyflavone, Q4769734
Theoretical properties:
molecular_formula: C16H12O8
molecular_weight: 332.26 g/mol
exact_mass: 332.05321734 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Annulatin is an ether and a member of flavonoids.
wikipedia: Annulatin is an O-methylated flavonol found in the roots of Pteroxygonum giraldii.
Compound: 1332708-14-1
SMILES: O=C(NCc1ccccc1)c2c(nc(N3CCN(CC4COCCC4)CC3)nc2)NCC(C)C
InChIKey: PPANZCQXFYBGHN-UHFFFAOYSA-N
Synonyms: 1332708-14-1, PF-4840154, PF4840154, BR82CU5AC9, PF 4840154, N-benzyl-4-(2-methylpropylamino)-2-(4-(oxan-3-ylmethyl)piperazin-1-yl) pyrimidine-5-carboxamide, N-benzyl-4-(2-methylpropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl] pyrimidine-5-carboxamide, RefChem:172282, N-benzyl-4-(2-methylpropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide, N-benzyl-4-(isobutylamino)-2-(4-((tetrahydro-2H-pyran-3-yl)methyl)piperazin-1-yl)pyrimidine-5-carboxamide, 5-PyriMidinecarboxaMide, 4-[(2-Methylpropyl)aMino]-N-(phenylMethyl)-2-[4-[(tetrahydro-2H-pyran-3-yl)Methyl]-1-piperazinyl]-, CHEMBL1818218, 4-[(2-Methylpropyl)amino]-N-(phenylmethyl)-2-[4-[(tetrahydro-2H-pyran-3-yl)methyl]-1-piperazinyl]-5-pyrimidinecarboxamide, N-Benzyl-4-(isobutylamino)-2-[4-(tetrahydropyran-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide, 4-((2-Methylpropyl)amino)-N-(phenylmethyl)-2-(4-((tetrahydro-2H-pyran-3-yl)methyl)-1-piperazinyl)-5-pyrimidinecarboxamide, 5-Pyrimidinecarboxamide, 4-((2-methylpropyl)amino)-N-(phenylmethyl)-2-(4-((tetrahydro-2H-pyran-3-yl)methyl)-1-piperazinyl)-, GTPL6309, orb1302900, SCHEMBL17185544, C26H38N6O2, DTXSID001029756, GLXC-10666, EX-A2412, HDC70814, BDBM50350947, MFCD28385599, AKOS028113381, CS-5066, 4-[(2-methylpropyl)amino]-N-(phenylmethyl)-2-[4-[(tetrahydro-2H-pyran-3-yl)methyl]-1-piperazinyl]-5-, AC-36062, DA-76787, HY-18779, MS-28609, F18483, Q7119050
Theoretical properties:
molecular_formula: C26H38N6O2
molecular_weight: 466.6 g/mol
exact_mass: 466.30562448 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 9
heavy_atom_count: 34
topological_polar_surface_area: 82.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: PF-4840154 is a pyrimidine derivative discovered by Pfizer at its Sandwich, Kent research center. The compound is a potent, selective activator of both the human (EC50 = 23 nM) and rat (EC50 = 97 nM) TRPA1 channels. This compound elicits nociception in a mouse model through TRPA1 activation. PF-4840154 is used as a reference agonist of the TRPA1 channel for in-vitro high-throughput screening purposes, and is superior to allyl isothiocyanate for this use. The TRPA1 channel is considered an attractive pain target based on the fact that TRPA1 knockout mice showed near complete attenuation of pain behaviors in some pre-clinical development models.
Compound: SCHEMBL11796350
SMILES: O=[N+]([O-])c1c([N+](=O)[O-])cc(OC)cc1[N+](=O)[O-]
InChIKey: ASSSGXFIMKSEIH-UHFFFAOYSA-N
Synonyms: SCHEMBL11796350, Q409818
Theoretical properties:
molecular_formula: C7H5N3O7
molecular_weight: 243.13 g/mol
exact_mass: 243.01274951 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 147 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Hydrangenol
SMILES: O=C1OC(c2ccc(O)cc2)Cc3c1c(O)ccc3
InChIKey: DGKDFNDHPXVXHW-UHFFFAOYSA-N
Synonyms: Hydrangenol, 480-47-7, 3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one, TL8PI7PHV1, 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-(4-hydroxyphenyl)-, CHEBI:5776, 8-hydroxy-3-(4-hydroxyphenyl)isochroman-1-one, RefChem:146984, 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one, AC1L3ODH, UNII-TL8PI7PHV1, CCRIS 8569, DTXSID20963981, Isocoumarin, 3,4-dihydro-8-hydroxy-3-(p-hydroxyphenyl)- (6CI,7CI,8CI); 3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one; (+/-)-Hydrangenol, HYDRANENOL, (+/-)-Hydrangenol, (A+/-)-Hydrangenol, 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1h-isochromen-1-one, CHEMBL69299, orb1297101, SCHEMBL12204955, SCHEMBL30857779, CHEBI:68140, AAA48047, HY-N4028, AKOS028110054, EBC-616608, FS-9918, DA-54150, CS-0024477, H20198, Q5954317, ISOCOUMARIN, 3,4-DIHYDRO-8-HYDROXY-3-(P-HYDROXYPHENYL)-, Isocoumarin, 3,4-dihydro-8-hydroxy-3-(p-hydroxyphenyl)- (6CI,7CI,8CI); 3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one; ()-Hydrangenol
Theoretical properties:
molecular_formula: C15H12O4
molecular_weight: 256.25 g/mol
exact_mass: 256.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydrangenol is a member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a member of phenols and a member of dihydroisocoumarins. It is functionally related to a 3,4-dihydroisocoumarin.
chebi: A member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of <em>Scorzonera judaica</em> and exhibits anti-allergic activity.
wikipedia: Hydrangenol is a dihydroisocoumarin. It can be found in Hydrangea macrophylla, as well as its 8-O-glucoside. (−)-Hydrangenol 4′-O-glucoside and (+)-hydrangenol 4′-O-glucoside can be found in Hydrangeae Dulcis Folium, the processed leaves of H. macrophylla var. thunbergii.
Compound: Phyllodulcin
SMILES: O=C1O[C@@H](c2cc(O)c(OC)cc2)Cc3c1c(O)ccc3
InChIKey: PBILBHLAPJTJOT-CQSZACIVSA-N
Synonyms: Phyllodulcin, 21499-23-0, d-Phyllodulcin, (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one, 9DDW04R41V, (3R)-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-, (R)-, RefChem:174042, (+)-PHYLLODULCIN, (R)-8-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)isochroman-1-one, MLS002473176, MFCD00210357, (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one, (R)-3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one, AC1L3TQE, SureCN92727, UNII-9DDW04R41V, SCHEMBL92727, Ambap21499-23-0, CHEBI:8179, CHEMBL303483, orb2802070, SCHEMBL30401623, DTXSID10944103, PBILBHLAPJTJOT-CQSZACIVSA-N, HMS2198K14, (3R)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-one, NCGC00247489-01, BS-41744, FP137823, SMR001397268, SY124608, CS-0037528, W11009, F505835, Q5961163, (3R)-3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one
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: 2
heavy_atom_count: 21
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phyllodulcin is a hydroxybenzoic acid.
wikipedia: Phyllodulcin is a dihydroisocoumarin found in Hydrangea macrophylla and Hydrangea serrata. It is a sweetener 400–800 times sweeter than sugar.
Compound: Thunberginol A
SMILES: O=c1oc(-c2cc(O)c(O)cc2)cc3c1c(O)ccc3
InChIKey: WHZXJVJVGGWZQI-UHFFFAOYSA-N
Synonyms: Thunberginol A, 147666-80-6, 3-(3,4-Dihydroxyphenyl)-8-hydroxy-1H-2-benzopyran-1-one, WK8ZG6DZL6, NSC-724383, 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one, DTXSID30163773, 1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-8-hydroxy-, RefChem:189821, DTXCID0086264, 3-(3,4-dihydroxyphenyl)-8-hydroxy-1H-isochromen-1-one, UNII-WK8ZG6DZL6, MLS002473243, CHEMBL68810, SCHEMBL12680535, SCHEMBL30535827, HMS2271A09, NSC724383, NSC 724383, NCGC00247502-01, SMR001397330, 3-(3,4-dihydroxyphenyl)-8-hydroxyisocoumarin, AO-849/15084009, Q7798878, 3-(3,4-dihydroxyphenyl)-8-hydroxyisocoumarin (Thunberginol A)
Theoretical properties:
molecular_formula: C15H10O5
molecular_weight: 270.24 g/mol
exact_mass: 270.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Thunberginol A is an isocoumarin found in Hydrangea macrophylla and the herbal preparation hydrangeae dulcis folium which is produced from its leaves.
Compound: Thunberginol B
SMILES: O=c1oc(-c2cc(O)c(O)cc2)cc3c1c(O)cc(O)c3
InChIKey: NHFGEHLUROYMEB-UHFFFAOYSA-N
Synonyms: Thunberginol B, 147666-81-7, 3-(3,4-dihydroxyphenyl)-6,8-dihydroxyisochromen-1-one, 3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-1H-2-benzopyran-1-one, DTXSID90163774, D2866L3MW5, NSC-725013, 1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-, RefChem:189822, DTXCID5086265, thungerginol B, MLS002473235, SMR001397322, CHEMBL70501, UNII-D2866L3MW5, BDBM75772, cid_5473310, HMS2271F05, NSC725013, NSC 725013, NCGC00247501-01, 3-(3,8-dihydroxyisocoumarin (Thunberginol B), 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-isocoumarin, Q7798879, 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-benzopyran-1-one, 3-[3,4-bis(oxidanyl)phenyl]-6,8-bis(oxidanyl)isochromen-1-one
Theoretical properties:
molecular_formula: C15H10O6
molecular_weight: 286.24 g/mol
exact_mass: 286.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Thunberginol B is an isocoumarin found in Hydrangeae Dulcis Folium, the processed leaves of Hydrangea macrophylla var. thunbergii.