JAZL/ChemGist-CHON huggingface dataset:
Compound: Dipropyl ether
SMILES: O(CCC)CCC
InChIKey: POLCUAVZOMRGSN-UHFFFAOYSA-N
Synonyms: Dipropyl ether, PROPYL ETHER, n-Propyl ether, 111-43-3, Dipropyl oxide, 4-Oxaheptane, Propane, 1,1'-oxybis-, 1,1'-Oxybispropane, Ether, di-n-propyl-, UN2384, DTXSID8042343, 42Q250HS4G, 1,1'-OXYBIS(PROPANE), DTXCID6022343, UN-2384, 1,1'-Oxybis[propane], RefChem:134842, 203-869-6, Di-n-propyl ether, 1-Propoxypropane, MFCD00009376, HSDB 5163, EINECS 203-869-6, UNII-42Q250HS4G, di-N-propylether, 1,1'-oxydipropane, 1-Propoxypropane #, DIPROPYLETHER, di-n-propyl, ether-, Pr2O, Dipropyl ether, >=99%, DIPROPYL ETHER [MI], PROPYL ETHER [HSDB], SCHEMBL19317, SCHEMBL23448, SCHEMBL35489, SCHEMBL220570, SCHEMBL568342, SCHEMBL826442, SCHEMBL899910, SCHEMBL2229927, SCHEMBL4602119, SCHEMBL5254749, SCHEMBL8080520, SCHEMBL8724816, (n-C3H7)2O, CHEMBL3187166, SCHEMBL11463029, SCHEMBL11791065, Tox21_301041, GEO-02166, AKOS005258382, FD05575, UN 2384, NCGC00248266-01, NCGC00254943-01, CAS-111-43-3, LS-13215, DB-040973, NS00023572, P0527, D91968, Di-n-propyl ether [UN2384]  [Flammable liquid], F013700, Q414772, J-640290, InChI=1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H
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: 4
heavy_atom_count: 7
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Mobile liquid
color: Mobile liquid
boiling_point: 89-91 °C
melting_point: -122 °C
density: 0.7466 at 20 °C/4 °C
solubility: Soluble in alcohol, ether
flash_point: 70 °F (NFPA, 2010)
vapor_pressure: 62.5 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: In organic chemistry, ethers are a class of compounds that contain an ether group, a single oxygen atom bonded to two separate carbon atoms, each part of an organyl group (e.g., alkyl or aryl). They have the general formula R−O−R′, where R and R′ represent the organyl groups. Ethers can again be classified into two varieties: if the organyl groups are the same on both sides of the oxygen atom, then it is a simple or symmetrical ether, whereas if they are different, the ethers are called mixed or unsymmetrical ethers. A typical example of the first group is the solvent and anaesthetic diethyl ether, commonly referred to simply as "ether" (CH3−CH2−O−CH2−CH3). Ethers are common in organic chemistry and even more prevalent in biochemistry, as they are common linkages in carbohydrates and lignin.
Compound: 3,3',4,4',7-flavanpentol
SMILES: O1c2c(ccc(c2)O)C(O)C(C1c3cc(O)c(O)cc3)O
InChIKey: OFZBQQUVMQGHDJ-UHFFFAOYSA-N
Synonyms: 3,3',4,4',7-flavanpentol, RefChem:910521, 16338-01-5, SCHEMBL14228832, SCHEMBL29929584
Theoretical properties:
molecular_formula: C15H14O6
molecular_weight: 290.27 g/mol
exact_mass: 290.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O(c1c(O)cc(/C=C/c2cc(O)cc(c2)O)cc1)C
InChIKey: PHMHDRYYFAYWEG-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A stilbenol that is <i>trans</i>-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 5, while the other phenyl group is substituted by a hydroxy group at position 3 and a methoxy group at position 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: PAEONOL
SMILES: O=C(c1c(O)cc(OC)cc1)C
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N
Synonyms: PAEONOL, 552-41-0, 1-(2-Hydroxy-4-methoxyphenyl)ethanone, 2'-Hydroxy-4'-methoxyacetophenone, Peonol, 2-Hydroxy-4-methoxyacetophenone, Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-, 4-O-Methylresacetophenone, 1-(2-hydroxy-4-methoxy-phenyl)ethanone, DTXSID1022059, 3R834EPI82, NSC-401442, RefChem:45051, DTXCID302059, 209-012-2, 1-(2-hydroxy-4-methoxyphenyl)ethan-1-one, Paeonal, MFCD00008730, Resacetophenone-4-methyl ether, Acetophenone, 2'-hydroxy-4'-methoxy-, 2-acetyl-5-methoxyphenol, 4'-Methoxy-2'-hydroxyacetophenone, Paeonol (Peonol), RESACETOPHENONE 4-O-METHYL ETHER, CHEMBL1079227, 1-(2-hydroxy-4-methoxyphenyl)-ethanone, 1-(2-hydroxy-4-methoxy-phenyl)-ethanone, 1-acetyl-2-hydroxy-4-methoxybenzene, NSC 401442, Resacetophenone, 4-O-methyl ester, EINECS 209-012-2, BRN 1282794, UNII-3R834EPI82, AI3-10581, Paeonol CRS, Paeonol (Standard), 1-[2-hydroxy-4-(methyloxy)phenyl]ethanone, Spectrum2_001981, Spectrum3_001686, PAEONOL [WHO-DD], 2-Acetyl-5-methoxy-phenol, CBiol_000986, BSPBio_003212, 4-08-00-01793 (Beilstein Handbook Reference), MLS006011902, SPECTRUM1601021, SPBio_002161, orb1304871, orb3139695, SCHEMBL1449478, SCHEMBL29349833, CHEBI:69581, HY-N0159R, KBio3_002432, 2-hydroxy-4-methoxy acetophenone, 4-methoxy 2-hydroxy acetophenone, HMS3656E07, HMS3884J13, HMS5080P12, HMS6019G07, 2`-Hydroxy-4`-methoxyacetophenone, HY-N0159, BBL012127, BDBM50310718, CCG-39471, EBC-13745, ICCB4_000282, MSK158477, NSC401442, s2339, SBB066134, STK078097, AKOS000119646, AC-7982, FH54161, SDCCGMLS-0066845.P001, 1-(2-hydroxy-4-methoxyphenyl)-ethanon, NCGC00095977-01, NCGC00095977-02, NCGC00095977-03, 2'-Hydroxy-4'-methoxyacetophenone, 99%, AS-15489, SMR000112386, SY013508, 1-(2-Hydroxy-4-methoxyphenyl)ethanone #, 1-(4-Methoxy-2-hydroxy-phenyl)-ethanone, 1-(2-hydroxy-4-methoxyphenyl)ethane-1-one, H0789, NS00033267, ST45027685, SW219250-1, EN300-17920, 1-(4-METHOXY-2-HYDROXYPHENYL)ETHANONE, 2-HYDROXY-4-METHOXYPHENYL METHYL KETONE, AL-968/20304013, F209417, SR-05000002397, Q7124105, SR-05000002397-1, BRD-K94239562-001-02-2, BRD-K94239562-001-03-0, BRD-K94239562-001-05-5, Z57101020, 2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark -methoxyacetophenone, InChI=1/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H
Theoretical properties:
molecular_formula: C9H10O3
molecular_weight: 166.17 g/mol
exact_mass: 166.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.000683 [mmHg]
Descriptions:
pubchem: Paeonol is a member of phenols and a member of methoxybenzenes. It has a role as a metabolite.
chembl: PAEONOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Paeonol is a phenolic compound found in peonies such as Paeonia suffruticosa (moutan cortex), in Arisaema erubescens, and in Dioscorea japonica. It is a chemical compound found in some traditional Chinese medicines.
Compound: TETRADECANAL
SMILES: O=CCCCCCCCCCCCCC
InChIKey: UHUFTBALEZWWIH-UHFFFAOYSA-N
Synonyms: TETRADECANAL, 124-25-4, Myristaldehyde, Myristic aldehyde, n-Tetradecanal, Tetradecyl aldehyde, 1-Tetradecanal, Tetradecylaldehyde, Myristylaldehyde, FEMA No. 2763, 44AJ2LT15N, NSC-66435, CHEBI:84067, RefChem:188488, 204-692-7, Aldehyde C-14, Myristyl Aldehyde, C-14 aldehyde, myristic, Aldehyde C-14, myristic, n-Tetradecyl aldehyde, 1-Tetradecyl aldehyde, MFCD00007019, FEMA 2763, NSC 66435, DTXSID1021665, NSC66435, EINECS 204-692-7, BRN 1765987, UNII-44AJ2LT15N, AI3-36199, Tetradecanaldehyde, tetradecane aldehyde, 1-tetradecylaldehyde, 1la3, MYRISTALDEHYDE [FCC], n-C13H27CHO, SCHEMBL15723, SCHEMBL18604, MYRISTALDEHYDE [FHFI], 4-01-00-03389 (Beilstein Handbook Reference), WLN: VH13, CH3(CH2)12CHO, PEACH ALDEHYDE (C14), DTXCID101665, SCHEMBL5617897, CHEMBL2228569, SCHEMBL28237378, Tox21_202794, BBL102211, LMFA06000078, STL556010, AKOS009158344, CS-W004303, GS-5775, NCGC00260340-01, CAS-124-25-4, SY053046, NS00013016, T2696, H10276, Q6948297
Theoretical properties:
molecular_formula: C14H28O
molecular_weight: 212.37 g/mol
exact_mass: 212.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 12
heavy_atom_count: 15
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 166.00 °C. @ 24.00 mm Hg
melting_point: 30 °C
density: 0.825-0.830
solubility: soluble inmost organic solvents; Insoluble in water
Descriptions:
pubchem: Tetradecanal is a long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. It has a role as a plant metabolite and a bacterial metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a tetradecane.
chebi: A long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander.
chembl: TETRADECANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetradecanal, also known as myristaldehyde, is a reduced form of myristic acid.
It is naturally produced by bioluminescent bacteria of the Vibrio genus and is one of two substrates produced and consumed by the Vibrio fischeri luciferase light emission system.
Compound: Punigluconin
SMILES: O=C1O[C@H]([C@H](O)COC(c2c(-c3c1cc(O)c(c3O)O)c(O)c(O)c(O)c2)=O)[C@H](OC(=O)c4cc(O)c(O)c(c4)O)[C@@H](OC(=O)c5cc(O)c(O)c(c5)O)C(=O)O
InChIKey: KZEYIYXACMUTRM-WIMKJKQSSA-N
Synonyms: Punigluconin, 9D6FCK37Q3, 2489623-96-1, (2R,3S)-3-((10R,11R)-3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis((3,4,5-trihydroxybenzoyl)oxy)propanoic acid, 103488-38-6, (2R,3S)-3-[(10R,11R)-3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid, RefChem:177273, UNII-9D6FCK37Q3, digalloyl-HHDP-gluconic acid, SCHEMBL1065978, DTXSID50616539, Q7260204, (2R,3S)-3-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid
Theoretical properties:
molecular_formula: C34H26O23
molecular_weight: 802.6 g/mol
exact_mass: 802.08648707 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 14
hydrogen_bond_acceptor_count: 23
rotatable_bond_count: 9
heavy_atom_count: 57
topological_polar_surface_area: 405 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Punigluconin is an ellagitannin, a polyphenol compound. It is found in the bark of Punica granatum (pomegranate) and in Emblica officinalis. It is a molecule having a hexahydroxydiphenic acid group and two gallic acids attached to a gluconic acid core.
Compound: Punicacortein A
SMILES: O=C1O[C@H]([C@H]2OC(=O)c3c(-c4c1cc(O)c(c4O)O)c(O)c(O)c(c3[C@@H]2O)O)[C@H](O)[C@H](OC(=O)c5cc(O)c(O)c(c5)O)CO
InChIKey: TXPZOUVETLGUPE-MEZSAOBOSA-N
Synonyms: Punicacortein A, SCHEMBL3012032, DTXSID601030153, Q7260196
Theoretical properties:
molecular_formula: C27H22O18
molecular_weight: 634.5 g/mol
exact_mass: 634.08061385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 6
heavy_atom_count: 45
topological_polar_surface_area: 322 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Punicacortein may refer to:

Punicacortein A, an ellagitannin found in pomegranate
Punicacortein B, an ellagitannin found in pomegranate
Punicacortein C, an ellagitannin found in pomegranate
Punicacortein D, an ellagitannin found in pomegranate
Compound: RefChem:1093300
SMILES: O=C1O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COC(=O)c3c(c(O)c(O)c(c3)O)-c4c5c6c7c(c(-c8c1cc(O)c(c8O)O)c(O)c(O)c7oc5=O)c(=O)oc6c(O)c4O
InChIKey: IQHIEHIKNWLKFB-OBOTWMKHSA-N
Synonyms: RefChem:1093300, Npc88069, C34H22O22, gallagyl glucose, gallagyl hexoside, MFCD09838018, 4,6-(S,S)-gallagylglucose, CHEBI:167696, (10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone, AKOS037514809, FP74109, DA-57236, C23061, Q-100755
Theoretical properties:
molecular_formula: C34H22O22
molecular_weight: 782.5 g/mol
exact_mass: 782.06027233 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 13
hydrogen_bond_acceptor_count: 22
rotatable_bond_count: 0
heavy_atom_count: 56
topological_polar_surface_area: 377 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Punicalin is a tannin.
Compound: Punicacortein D
SMILES: O=C1OC(C(O)COC(=O)c2c(c(O)c(O)c(c2)O)-c3c4c5c6c(c(-c7c1cc(O)c(c7O)O)c(O)c(O)c6oc4=O)c(=O)oc5c(O)c3O)C8OC(=O)c9c(c(O)c(O)c(c9)O)-c%10c(O)c(c(c%11C(C8OC(=O)c%11%10)O)O)O
InChIKey: FESAEKUFXJFTFG-UHFFFAOYSA-N
Synonyms: Punicacortein D, DTXSID001316860, 103616-63-3, RefChem:1097161, DTXCID101746686, NSC636593, SCHEMBL29369398, GN-32, NSC-636593, Q7260199, [heptahydroxy(dioxo)[?]yl]-undecahydroxy-[?]tetrone, 10-[2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0~5,18~.0~6,11~]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0~2,7~.0~15,20~.0~21,30~.0~24,29~.0~28,33~]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone, Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-,cyclic 16,18-[2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde]
Theoretical properties:
molecular_formula: C48H28O30
molecular_weight: 1084.7 g/mol
exact_mass: 1084.06653947 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 18
hydrogen_bond_acceptor_count: 30
rotatable_bond_count: 1
heavy_atom_count: 78
topological_polar_surface_area: 522 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Punicacortein D is an ellagitannin, a type of phenolic compound. It is found in the bark and heartwood of Punica granatum (pomegranate). The molecule contains a gallagic acid component.
Compound: RefChem:1092974
SMILES: O=C1O[C@H]([C@H]2OC(=O)c3c(-c4c1cc(O)c(c4O)O)c(O)c(O)c(c3[C@@H]2O)O)[C@H](O)[C@H](O)COC(=O)c5cc(O)c(O)c(c5)O
InChIKey: JYPJJOONMBTTAR-MEZSAOBOSA-N
Synonyms: RefChem:1092974, Npc255833, SCHEMBL9948324, Q7260197
Theoretical properties:
molecular_formula: C27H22O18
molecular_weight: 634.5 g/mol
exact_mass: 634.08061385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 6
heavy_atom_count: 45
topological_polar_surface_area: 322 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1,2,3,16,17,18-hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate)
SMILES: O=C1OC2C(OC(=O)c3cc(O)c(O)c(c3)O)C(OC(C2OC(=O)c4cc(O)c(O)c(c4)O)COC(c5c(-c6c1cc(O)c(c6O)O)c(O)c(O)c(O)c5)=O)OC(=O)c7cc(O)c(O)c(c7)O
InChIKey: DPBVYZVSXAZMAY-UHFFFAOYSA-N
Synonyms: 1,2,3,16,17,18-hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate), DTXSID60332990, 80856-39-9, (6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis((3,4,5-trihydroxybenzoyl)oxy)-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-23-yl) 3,4,5-trihydroxybenzoate, [6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate, 1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo(j,l)(1,4,8)trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate), RefChem:214226, DTXCID20284082, 1,2,4-Tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose
Theoretical properties:
molecular_formula: C41H30O26
molecular_weight: 938.7 g/mol
exact_mass: 938.10253106 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 15
hydrogen_bond_acceptor_count: 26
rotatable_bond_count: 9
heavy_atom_count: 67
topological_polar_surface_area: 444 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 235 - 237 °C
Descriptions:
Compound: N-(1-Naphthyl)ethylenediamine
SMILES: N(c1c2c(ccc1)cccc2)CCN
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N
Synonyms: N-(1-Naphthyl)ethylenediamine, 551-09-7, N-(1-naphthyl)ethane-1,2-diamine, N-1-naphthylethylenediamine, 02X37521XE, DTXSID7043744, CHEBI:53510, RefChem:823647, N-1-EDAN, N-1-ethylenediaminonaphthalene, DTXCID5023744, 208-992-9, N1-(naphthalen-1-yl)ethane-1,2-diamine, N-(naphthalen-1-yl)ethane-1,2-diamine, 1,2-Ethanediamine, N-1-naphthalenyl-, N'-naphthalen-1-ylethane-1,2-diamine, CHEMBL1214195, MFCD01631139, N'-(1-naphthyl)ethane-1,2-diamine, NCGC00163705-03, Oprea1_329986, UNII-02X37521XE, EINECS 208-992-9, naphtylethylenediamine, N-naphthalen-1-ylethane-1,2-diamine, N-napthylethylenediamine, (2-aminoethyl)naphthylamine, N-1-naphthylethylene diamine, SCHEMBL233681, n-(1-naphthyl)-ethylenediamine, SCHEMBL29634851, 2-(naphthalen-1-ylamino)ethylamine, BBL015556, BDBM50323743, STK763966, AKOS005616309, 1,2-Ethanediamine, N1-1-naphthalenyl-, NCGC00163705-04, AS-59686, N-1-naphthalen-1-yl-ethane-1,2-diamine, NCI60_042198, N-(1-NAPHTHYL)ETHYLENEDIAMINE [MI], ST4059962, EU-0052653, N~1~-(Naphthalen-1-yl)ethane-1,2-diamine, NS00033241, G78425, 1-AMINO-2-(.ALPHA.-NAPHTHYLAMINO)ETHANE, N(SUP1)-1-NAPHTHALENYL-1,2-ETHANEDIAMINE, Q6951327, Reagecon N-naphthylethyldiamine Dihydrochloride 0.1% Solution according to Chinese Pharmacopoeia (ChP)
Theoretical properties:
molecular_formula: C12H14N2
molecular_weight: 186.25 g/mol
exact_mass: 186.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 38.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-(1-naphthyl)ethylenediamine is an N-substituted ethylenediamine compound having 1-naphthyl as the substituent.
chebi: An <em>N</em>-substituted ethylenediamine compound having 1-naphthyl as the substituent.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-(1-Naphthyl)ethylenediamine is an organic compound. It is commercially available as part of Griess reagents, which find application in quantitative inorganic analysis of nitrates, nitrite and sulfonamide in blood, using the Griess test.
Compound: carnosol
SMILES: O=C1O[C@@H]2c3cc(C(C)C)c(c(c3[C@@]14[C@H](C(CCC4)(C)C)C2)O)O
InChIKey: XUSYGBPHQBWGAD-PJSUUKDQSA-N
Synonyms: carnosol, 5957-80-2, 483O455CKD, DTXSID80904451, NSC-39143, 2H-9,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-(4aalpha,9alpha,10abeta))-, (1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, (1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo(6.6.2.0^(1,10).0^(2,7))hexadeca-2,4,6-trien-15-one, (1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one, (1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(6.6.2.01,10.02,7)hexadeca-2,4,6-trien-15-one, RefChem:123789, DTXCID301333605, MFCD02752467, Picrosalvin, CHEMBL218693, (4aR,9S,10aS)-5,6-Dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydro-1H-9,4a-(epoxymethano)phenanthren-12-one, (4aR,9S,10aS)-1,3,4,9,10,10a-Hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-2H-9,4a-(epoxymethano)phenanthren-12-one, 1,3,4,9,10,10aS-Hexahydro-5,6-dihydroxy-1,1-dimethyl-7-isopropyl-2H-9S,4aR-(epoxymethano)phenanthren-12-one, UNII-483O455CKD, CCRIS 7122, HSDB 7680, Carnosol (Standard), CARNOSOL [HSDB], CARNOSOL [MI], SCHEMBL42365, Carnosol, analytical standard, CHEBI:3429, SCHEMBL30234433, HY-N0643R, XUSYGBPHQBWGAD-PJSUUKDQSA-N, HY-N0643, MSK40210, BDBM50213683, NSC 39143, s9127, AKOS015897159, CCG-208130, FC41666, AC-34727, DA-51592, SY068899, CS-0009670, NS00126746, C09069, CARNOSOL (CONSTITUENT OF ROSEMARY) [DSC], BRD-K67265981-001-01-5, Q16634054, 11,12-Dihydroxy-7beta-7,20-epoxyabieta-8(14),9(11),12-trien-20-one, (1R,8S,10S)-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, 2H-9,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6-DIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR,9S,10AS)-, 2H-9,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6-DIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR-(4A.ALPHA.,9.ALPHA.,10A.BETA.))-, PODOCARPA-8,11,13-TRIEN-17-OIC ACID, 7.BETA.,11,12-TRIHYDROXY-13-ISOPROPYL-, 17,7-LACTONE
Theoretical properties:
molecular_formula: C20H26O4
molecular_weight: 330.4 g/mol
exact_mass: 330.18310931 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carnosol is a diterpenoid.
chembl: CARNOSOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Carnosol is a phenolic diterpene found in the herbs rosemary (Rosmarinus officinalis) and Mountain desert sage (Salvia pachyphylla).
It has been studied in-vitro for anti-cancer effects in various cancer cell types.
SMILES: O=C1C(O)=C2C3(OCC24C(C(CCC4)(C)C)CC3)C=C1C(C)C
InChIKey: UXYAZXBEJDOGCG-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C20H28O3
molecular_weight: 316.4 g/mol
exact_mass: 316.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O1C(OC(CCc2ccc(O)cc2)C)C(O)C(O)C(C1CO)O
InChIKey: KLLYDTMVSVIJEH-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C16H24O7
molecular_weight: 328.36 g/mol
exact_mass: 328.15220310 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 120 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: