JAZL/ChemGist-CHON huggingface dataset:
Compound: Kobophenol A
SMILES: O1c2c(c(cc(c2)O)[C@H]3[C@H](O[C@@H]([C@H]3c4cc(O)cc(c4)O)c5ccc(O)cc5)c6ccc(O)cc6)[C@@H]([C@H]1c7ccc(O)cc7)c8c9c(O[C@H]([C@@H]9c%10cc(O)cc(c%10)O)c%11ccc(O)cc%11)cc(c8)O
InChIKey: RAUCCLKIJHMTND-LUPMIFTGSA-N
Synonyms: Kobophenol A, 124027-58-3, 5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol, DTXSID00333128, 5-((2S,3R,4S,5S)-4-((2S,3S)-3-((2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl)benzene-1,3-diol, RefChem:151348, DTXCID10284218, (2S,2'R,3S,3'R)-3'-(3,5-dihydroxyphenyl)-4-((2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl)-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-[3,4'-bibenzofuran]-6,6'-diol, NSC631690, 5-[(2R,3R)-4-[(2S,3S)-4-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol, orb1682251, CHEMBL4176064, SCHEMBL30184308, AKOS040761955, MS-31726, PD166363, HY-126419, CS-0103719, E88760, Q55243, (2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-4-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-6,6'-diol, (2S,3S,2'R,3'R)-3'-(3,5-Dihydroxy-phenyl)-4-[(2S,3S,4R,5S)-4-(3,5-dihydroxy-phenyl)-2,5-bis-(4-hydroxy-phenyl)-tetrahydro-furan-3-yl]-2,2'-bis-(4-hydroxy-phenyl)-2,3,2',3'-tetrahydro-[3,4']bibenzofuranyl-6,6'-diol
Theoretical properties:
molecular_formula: C56H44O13
molecular_weight: 924.9 g/mol
exact_mass: 924.27819145 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 8
heavy_atom_count: 69
topological_polar_surface_area: 230 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: Kobophenol A is a stilbenoid. It is a tetramer of resveratrol. It can be isolated from Caragana chamlagu, from Caragana sinica, and from Carex folliculata seeds.
The molecule shows a 2,3,4,5-tetraaryltetrahydrofuran skeleton.
It has been shown to inhibit acetylcholinesterase.
Acid-catalyzed epimerization of kobophenol A to carasinol B can be performed in vitro.
Compound: Carasinol B
SMILES: O1c2c(c(cc(c2)O)[C@H]3[C@@H](O[C@@H]([C@H]3c4cc(O)cc(c4)O)c5ccc(O)cc5)c6ccc(O)cc6)[C@@H]([C@H]1c7ccc(O)cc7)c8c9c(O[C@H]([C@@H]9c%10cc(O)cc(c%10)O)c%11ccc(O)cc%11)cc(c8)O
InChIKey: RAUCCLKIJHMTND-HFRYPGABSA-N
Synonyms: Carasinol B, 777857-86-0, DTXSID80461832, 5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol, 5-((2S,3R,4S,5R)-4-((2S,3S)-3-((2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl)benzene-1,3-diol, RefChem:123357, DTXCID70412651, [3,4'-Bibenzofuran]-6,6'-diol, 3'-(3,5-dihydroxyphenyl)-4-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)tetrahydro-2,5-bis(4-hydroxyphenyl)-3-furanyl]-2,2',3,3'-tetrahydro-2,2'-bis(4-hydroxyphenyl)-, (2R,2'S,3R,3'S)-rel-(+)-, orb1683000, SCHEMBL31309853, CGB85786, AKOS040761461, FS-8173, CS-0149387, Q55240, (2S,2'R,3S,3'R)-3'-(3,5-Dihydroxyphenyl)-4-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-6,6'-diol
Theoretical properties:
molecular_formula: C56H44O13
molecular_weight: 924.9 g/mol
exact_mass: 924.27819145 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 8
heavy_atom_count: 69
topological_polar_surface_area: 230 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Carasinol B is a stilbenoid tetramer found in Caragana sinica (Chinese : Jin Que-gen).
Acid-catalyzed epimerization of kobophenol A to carasinol B can be performed in vitro.
Compound: Cyclononane
SMILES: C1CCCCCCCC1
InChIKey: GPTJTTCOVDDHER-UHFFFAOYSA-N
Synonyms: Cyclononane, 293-55-0, VF7FY6N48Z, RefChem:129794, GPTJTTCOVDDHER-UHFFFAOYSA-N, InChI=1/C9H18/c1-2-4-6-8-9-7-5-3-1/h1-9H, Cyclononane., UNII-VF7FY6N48Z, SCHEMBL93167, SCHEMBL286861, SCHEMBL286862, SCHEMBL1114310, SCHEMBL1683367, SCHEMBL2230626, SCHEMBL2233919, SCHEMBL3823191, SCHEMBL7495989, DTXSID40867578, NS00121691, Q86512
Theoretical properties:
molecular_formula: C9H18
molecular_weight: 126.24 g/mol
exact_mass: 126.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclononane is an alicyclic  hydrocarbon consisting of a ring of nine carbon atoms. Its molecular formula is C9H18.
Compound: 9-Hydroxyxanthene
SMILES: O1c2c(cccc2)C(O)c3c1cccc3
InChIKey: JFRMYMMIJXLMBB-UHFFFAOYSA-N
Synonyms: 9-Hydroxyxanthene, Xanthydrol, 9H-Xanthen-9-ol, 90-46-0, Xanthen-9-ol, 9-Xanthydrol, 7131M69IKF, NSC-4038, DTXSID8059009, RefChem:902268, DTXCID9048691, 201-996-1, Xanthanol, 9-Xanthenol, Xanthene, hydroxy-, MFCD00005057, CHEMBL5204890, CCRIS 1640, NSC 4038, EINECS 201-996-1, BRN 0010395, Xanthrol, AI3-01536, Xanthydrol, 98%, Oprea1_119099, 5-17-04-00502 (Beilstein Handbook Reference), SCHEMBL521774, SCHEMBL521775, UNII-7131M69IKF, orb1302738, SCHEMBL2793464, SCHEMBL3236129, SCHEMBL29419966, NSC4038, WLN: T C666 BO IHJ IQ, BDBM50599588, MSK161066, SBB069492, STL283997, AKOS000120607, CS-W015654, EBC-610713, FH11917, AS-35115, NS00008884, ST50307231, X0055, EN300-19235, WLN: T C666 BO IVJ EG D1- AT6N DOTJ, F468359, Q4021716, Xanthydrol, for the detection of urea, >=99.0% (HPLC), InChI=1/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14
Theoretical properties:
molecular_formula: C13H10O2
molecular_weight: 198.22 g/mol
exact_mass: 198.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Xanthydrol is an organic chemical compound. Its formula is C13H10O2. Its total molecular weight is 198.221 g/mol. Xanthydrol is used to test the levels of urea in the bloodstream. Xanthidrol/acetonitrile solution is used for the simultaneous extraction and derivatisation of ethyl carbamate.
Compound: tert-Amyl methyl ether
SMILES: O(C(CC)(C)C)C
InChIKey: HVZJRWJGKQPSFL-UHFFFAOYSA-N
Synonyms: tert-Amyl methyl ether, 994-05-8, 2-Methoxy-2-methylbutane, Butane, 2-methoxy-2-methyl-, Methyl tert-pentyl ether, tert-Pentyl methyl ether, 1,1-Dimethylpropyl methyl ether, METHYL TERT-AMYL ETHER, TAME (ether), tertiary-Amyl methyl ether, Tertiary amyl methyl ether, DTXSID8024521, 94525J1AP8, DTXCID404521, TAME ether, RefChem:188163, 213-611-4, Ether, methyl tert-pentyl, 2-Methyl-2-methoxybutane, t-Amyl methyl ether, tert-amyl-methyl ether, 2-methoxy-2-methyl-butane, Methyl 2-methyl-2-butyl ether, MFCD00010186, Methyl 1,1-dimethylpropyl ether, CCRIS 7266, EINECS 213-611-4, AI3-04349, UNII-94525J1AP8, HSDB 7869, Tertiary amyl methyl ether (TAME), methyl t-amyl ether, Tert-amyl-methylether, tert. amyl methyl ether, EC 213-611-4, SCHEMBL67637, 2-Methoxy-2-methylbutane #, SCHEMBL127065, SCHEMBL926081, tert-Amyl methyl ether, 97%, SCHEMBL1937960, SCHEMBL4212109, SCHEMBL8704919, CHEMBL1359297, AMYL METHYL ETHER, TERT-, MSK14218, TERT-AMYL METHYL ETHER [MI], Tox21_201154, AKOS015915748, MSK14218-5000M, NCGC00091829-01, NCGC00091829-02, NCGC00258706-01, CAS-994-05-8, DB-231863, tert-Amyl methyl ether, analytical standard, NS00007000, Q4346419, tert-Amyl methyl ether Solution in Methanol, 5000ug/mL, tert-Amyl methyl ether, purum, absolute, over molecular sieve (H2O <=0.005%), >=97.0% (GC)
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 86.3 °C
melting_point: -80 °C
density: 0.7660 g/cu cm at 25 °C
solubility: Very soluble ethyl ether, ethanol
flash_point: -7 °C (19 °F) - closed cup
vapor_pressure: 75.2 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl tert-butyl ether (MTBE), also known as tert-butyl methyl ether, is an organic compound with a structural formula (CH3)3COCH3. MTBE is a volatile, flammable, and colorless liquid that is sparingly soluble in water. Primarily used as a fuel additive, MTBE is blended into gasoline to increase octane rating and knock resistance, and to reduce unwanted tailpipe emissions.
SMILES: O=C(O)CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC
InChIKey: ZNHVWPKMFKADKW-LQWMCKPYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A HETE having a (12<i>S</i>)-hydroxy group and (5<i>Z</i>)-, (8<i>Z</i>)-, (10<i>E</i>)- and (14<i>Z</i>)-double bonds.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Misonidazole
SMILES: O=[N+]([O-])c1nccn1CC(O)COC
InChIKey: OBBCSXFCDPPXOL-UHFFFAOYSA-N
Synonyms: Misonidazole, 13551-87-6, Ro 7-0582, Misonidazol, Misonidazolum, NSC-261037, NSC-261,037, Ro-7-0582, Ro 07-0582, 8FE7LTN8XE, alpha-(Methoxymethyl)-2-nitro-1H-imidazole-1-ethanol, Ro-07-0582, NSC261037, Ro-70582, 1H-Imidazole-1-ethanol, alpha-(methoxymethyl)-2-nitro-, Ro 70582, Ro 070582, Ro 7 0582, Ro 07 0582, RefChem:818913, 1-(alpha-methoxymethyl ethanol)-2-Nitroimidazole, 236-931-6, 1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol, 1-methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol, SRI 1354, 1-(2-Hydroxy-3-methoxypropyl)-2-nitroimidazole, alpha-(Methoxymethyl)-2-nitroimidazole-1-ethanol, 1-(2-NITRO-1-IMIDAZOLYL)-3-METHOXY-2-PROPANOL, MLS003115361, Ro 7-0582; SR 1354, 1H-Imidazole-1-ethanol, .alpha.-(methoxymethyl)-2-nitro-, 95120-44-8, Misonidazol [INN-Spanish], Misonidazolum [INN-Latin], (+-)-Misonidazole, CCRIS 1160, EINECS 236-931-6, UNII-8FE7LTN8XE, SR 1354, BRN 0613655, Misonidazole [USAN:INN:BAN], DTXSID80864420, 1-(2'-hydroxy-3'-methoxypropyl)-2-nitroimidazole, Misonidazole (USAN/INN), MISONIDAZOLE [INN], MISONIDAZOLE [USAN], SCHEMBL51943, MISONIDAZOLE [MART.], CHEMBL42161, MISONIDAZOLE [WHO-DD], orb1306161, CHEBI:230671, 95120-45-9, NAA55187, VDA12045, VDA12046, EBC-06419, AKOS027322846, DB11716, NCGC00241115-01, DA-55501, NCI60_002086, SMR001830939, TS-08213, HY-105061, CS-0024849, NS00053408, D05052, EN300-180393, G89726, .alpha.-(Methoxymethyl)-2-nitroimidazole-1-ethanol, Q6875874, 1-methoxy-3-(2-nitro-1H-imidazol-1-yl)-2-propanol, BRD-A16263897-001-06-6, Imidazole-1-ethanol, .alpha.-(methoxymethyl)-2-nitro-
Theoretical properties:
molecular_formula: C7H11N3O4
molecular_weight: 201.18 g/mol
exact_mass: 201.07495584 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 93.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Water 8 (mg/mL)
Descriptions:
pubchem: Misonidazole is an organic molecular entity.
chembl: MISONIDAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Misonidazole is a radiosensitizer that was investigated in clinical trials. It was used in these trials for radiation therapy to cause normally resistant hypoxic tumor cells to become sensitive to the treatment.
SMILES: O1c2c(c3OC(c4ccc(O)cc4)C(O)C(c3c(c2)O)c5c6OC(c7ccc(O)cc7)C(O)Cc6c(O)cc5O)C8c9c(O)cc(cc9OC1(c%10ccc(O)cc%10)C8O)O
InChIKey: PMDYNLFGCCRGRX-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C45H36O15
molecular_weight: 816.8 g/mol
exact_mass: 816.20542044 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 4
heavy_atom_count: 60
topological_polar_surface_area: 259 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(O)C(NC(=O)C(NC(=O)CN)Cc1ccc(O)cc1)CCCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: ZMEWRPBAQVSBBB-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C31H47N7O14
molecular_weight: 741.7 g/mol
exact_mass: 741.31809920 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 28
heavy_atom_count: 52
topological_polar_surface_area: 330 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Biomatrix
SMILES: O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OCCOCC)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)C)CCCC2
InChIKey: YYSFXUWWPNHNAZ-PCDRTARQSA-N
Synonyms: Biomatrix, SCHEMBL17237817
Theoretical properties:
molecular_formula: C55H87NO14
molecular_weight: 986.3 g/mol
exact_mass: 985.61265645 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 11
heavy_atom_count: 70
topological_polar_surface_area: 194 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Biosensors International Group, Ltd. is a medical device company that specializes in developing, manufacturing and licensing technologies for use in interventional cardiology procedures and critical care. The company was listed on the mainboard of the Singapore Exchange (SGX) in May 2005. 
The global headquarters of the company is located in Singapore and holds the main manufacturing facilities and research and development centers. The European headquarters are in Morges, Switzerland. The Swiss office is also the legal manufacturer of BioMatrix, the company's current leading product. Biosensors International also licenses its proprietary drug-eluting stent technologies to other medical device companies and specialty stent providers, including Terumo, Devax, Inc., and Xtent, Inc.
Biosensors International Group has a joint-venture in Hong Kong listed as Shandong Weigao to market and distribute coronary stents in China.
Compound: CYCLORPHAN
SMILES: Oc1cc2c(C[C@H]3N(CC4CC4)CC[C@]25[C@H]3CCCC5)cc1
InChIKey: NLBUEDSBXVNAPB-DFQSSKMNSA-N
Synonyms: CYCLORPHAN, 4163-15-9, Morphinan-3-ol, 17-(cyclopropylmethyl)-, DTXSID50878519, U6Z73N36V0, RefChem:129966, DTXCID401016565, 224-007-5, 17-(Cyclopropylmethyl)morphinan-3-ol, CHEMBL49269, (-)-3-Hydroxy-N-cyclopropylmethylmorphinan, EINECS 224-007-5, UNII-U6Z73N36V0, NLBUEDSBXVNAPB-DFQSSKMNSA-N, CYCLORPHAN [MI], Morphinan, (-)-3-hydroxy-N-cyclopropylmethyl-, SCHEMBL159134, SCHEMBL30477479, BDBM50135800, PDSP2_000668, N-cyclopropylmethyl 3-hydroxymorphinan, 3-Hydroxy-N-cyclopropylmethylmorphinan, (-)-17-(Cyclopropylmethyl)morphinan-3-ol, NS00049758, MORPHINAN, N-(CYCLOPROPYLMETHYL)-3-HYDROXY-, Q5199001, (-)-3-Hydroxy-N-cycloproypylmethylmorphinan Mandelate, 17-cyclopropylmethyl-(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Theoretical properties:
molecular_formula: C20H27NO
molecular_weight: 297.4 g/mol
exact_mass: 297.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CYCLORPHAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclorphan is an opioid analgesic of the morphinan family that was never marketed. It acts as a μ-opioid receptor (MOR) weak partial agonist or antagonist, κ-opioid receptor (KOR) full agonist, and, to a much lesser extent, δ-opioid receptor (DOR) agonist (75-fold lower affinity relative to the KOR). The drug was first synthesized in 1964 by scientists at Research Corporation. In clinical trials, it had relatively long duration, good absorption, and provided strong pain relief but produced psychotomimetic effects via KOR activation, so its development was not continued.
SMILES: O=C/C=C/c1cc(OC)c(O)c(c1)OC
InChIKey: CDICDSOGTRCHMG-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2198-94-9
SMILES: O=C(O[C@H]1[C@@]2([C@@]3([C@@H](C=C(C)CC3)O[C@H](C1)[C@]24OC4)COC(=O)C)C)C
InChIKey: CVJVDRZXGYXIET-UPGMHYFXSA-N
Synonyms: 2198-94-9, RefChem:1069213, 636-568-7, 4,15-Diacetylverrucarol, Diacetylverrucarol, SCHEMBL258435, Q5270219
Theoretical properties:
molecular_formula: C19H26O6
molecular_weight: 350.4 g/mol
exact_mass: 350.17293854 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 74.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diacetylverrucarol is a natural trichothecene produced by the fungus Myrothecium verrucaria.  Chemically, it is an acetate derivative of verrucarol.
SMILES: O(c1c(OC)cc(/C=C/c2c(O)c(O)c(OC)cc2)cc1OC)C
InChIKey: YUSYSJSHVJULID-AATRIKPKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1/C(=N/N=C\6/[C@@H]7Oc8c(O)ccc9c8[C@]7%10[C@](O)([C@H](N(CC=C)CC%10)C9)CC6)/CC[C@@]4(O)[C@H](N(CC=C)CC5)C3
InChIKey: AJPSBXJNFJCCBI-YOHUGVJRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: NALOXONAZINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: OLIVETOL
SMILES: Oc1cc(O)cc(c1)CCCCC
InChIKey: IRMPFYJSHJGOPE-UHFFFAOYSA-N
Synonyms: OLIVETOL, 500-66-3, 5-pentylbenzene-1,3-diol, 5-Pentylresorcinol, 5-Pentyl-1,3-benzenediol, 3,5-Dihydroxyamylbenzene, 5-n-Amylresorcinol, 5-n-Pentylresorcinol, 1,3-Benzenediol, 5-pentyl-, Resorcinol, 5-pentyl-, DTXSID0025812, 65OP0NEZ1P, CHEBI:66960, DTXCID205812, 5-pentyl-1,3-dihydroxybenzene, RefChem:856753, 207-908-8, MFCD00002293, 1,3-Dihydroxy-5-pentylbenzene, CCRIS 6084, While Olivetol, 5-(1-pentyl)resorcinol, CAS-500-66-3, EINECS 207-908-8, UNII-65OP0NEZ1P, BRN 0908277, Olivetol (6CI), Olivetol (Standard), Olivetol, 95%, 5-n-pentyl resorcinol, 5-pentyl-benzene-1,3-diol, SCHEMBL69517, 3-06-00-04695 (Beilstein Handbook Reference), 5-Pentyl-1,3-benzenediol #, CHEMBL154533, SCHEMBL2864850, Resorcinol, 5-pentyl- (8CI), SCHEMBL21462591, HY-W008364R, Tox21_202349, Tox21_303332, BDBM50555907, FD7124, LMPK15030008, s5119, SBB055387, AKOS015843209, 1,3-Benzenediol, 5-pentyl- (9CI), CCG-266434, CS-W008364, EBC-605341, GS-0903, HY-W008364, SMP1_000226, NCGC00091140-01, NCGC00091140-02, NCGC00257098-01, NCGC00259898-01, AC-26318, FO182170, SY104495, DB-007795, NS00031996, ST50949945, F068168, doi:10.14272/IRMPFYJSHJGOPE-UHFFFAOYSA-N.1, J-640255, Q3881822
Theoretical properties:
molecular_formula: C11H16O2
molecular_weight: 180.24 g/mol
exact_mass: 180.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 327 °F at 5 mmHg (NTP, 1992)
melting_point: 120 °F (NTP, 1992)
solubility: less than 1 mg/mL at 66 °F (NTP, 1992)
flash_point: greater than 230 °F (NTP, 1992)
Descriptions:
pubchem: Olivetol is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite.
chebi: A member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group.
chembl: WHILE OLIVETOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Olivetol is an organic compound with the formula C5H11C6H3(OH)2.  Several isomers exist; olivetol has the two hydroxyl and the pentyl groups located at the 1,3, and 5 positions on the benzene ring.  It is a colorless solid that is soluble in a variety of organic solvents.  It is found in certain species of lichen. It is also a precursor in various syntheses of tetrahydrocannabinol.
Compound: 5,7,4'-Trimethoxyflavan
SMILES: O1c2c(c(OC)cc(c2)OC)CCC1c3ccc(OC)cc3
InChIKey: NODOVAFZWHOGIU-UHFFFAOYSA-N
Synonyms: 5,7,4'-Trimethoxyflavan, 4225-32-5, XU599Q9S7C, Flavan, 4',5,7-trimethoxy-, 3,4-Dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-2H-1-benzopyran, UNII-XU599Q9S7C, 5,7,4'-trimethoxy-flavane, DTXSID70618333, CHEBI:178250, 2h-1-benzopyran,3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-, 5,7-Dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran, LMPK12020277, 5,7-Dimethoxy-2-(4-methoxyphenyl)chromane, Q4639549, 5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene
Theoretical properties:
molecular_formula: C18H20O4
molecular_weight: 300.3 g/mol
exact_mass: 300.13615911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 36.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5,7,4'-Trimethoxyflavan is an ether and a member of flavonoids.
wikipedia: 5,7,4'-Trimethoxyflavan is a flavan, a type of flavonoid. It can be found in Xanthorrhoea preissii.