Compound: hinokitiol
SMILES: O=c1c(O)cccc(c1)C(C)C
InChIKey: FUWUEFKEXZQKKA-UHFFFAOYSA-N
Synonyms: hinokitiol, 499-44-5, beta-Thujaplicin, 4-Isopropyltropolone, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-, 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one, 2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, U5335D6EBI, DTXSID6043911, NSC-18804, CHEBI:10447, RefChem:567983, DTXCID4023911, 2-hydroxy-4-isopropyl-2,4,6-cycloheptatriene-1-one, hydron;7-oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-olate, 207-880-7, Hinokitol, beta-Thujaplicine, Isopropyltropolone, THUJAPLICIN, BETA, Tropolone, 4-isopropyl-, .beta.-Thujaplicin, 2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one, beta-Isopropyltropolon, 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one, beta-Isopropyltropolone, MFCD00040180, .beta.-Isopropyltropolon, NSC 18804, .beta.-Thujaplicine, NSC18804, CHEMBL48310, MLS001048906, Hinokitiol 4-Isopropyltropolone, 2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-4-ISOPROPYL-, 2-Hydroxy-4-isopropyl-2,4,6-cyclohepta-2,4,6-trien-1-one, 2-hydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one, SMR000387099, 2-hydroxy-4-isopropylcyclohepta-2,4,6-trienone, 2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trien-1-one, EINECS 207-880-7, BRN 2045206, UNII-U5335D6EBI, b-Thujaplicin, AI3-28398, Thujaplicin-Beta, |A-thujaplici, beta -thujaplicin, beta -thujaplicine, 6-Isopropyl-tropolon, Thujaplicin, .beta., 2-hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one, 4-isopropyl-tropolone, beta -isopropyltropolon, A1IRU, beta-Thujaplicin, 99%, 4(6)-Isopropyltropolone, NCIMech_000141, cid_3611, HINOKITIOL [WHO-DD], BSPBio_001025, KBioGR_000365, KBioSS_000365, 4-08-00-00488 (Beilstein Handbook Reference), BIDD:ER0491, SCHEMBL158795, SPECTRUM1505160, orb1303854, SCHEMBL1472387, BDBM79632, FUWUEFKEXZQKKA-UHFFFAOYSA-, KBio2_000365, KBio2_002933, KBio2_005501, KBio3_000709, KBio3_000710, WLN: L7VJ BQ DY1&1, .BETA.-THUJAPLICIN [MI], Bio2_000343, Bio2_000823, GLXC-10286, HMS1362C07, HMS1792C07, HMS1990C07, HMS2269D23, HMS3403C07, HY-B2230, BBL036671, BDBM50330794, CCG-35378, EBC-00011, EBC-46275, s4771, STL559050, AKOS015895184, AKOS037515521, CS-7724, FH75360, KS-5297, IDI1_002098, QTL1_000044, NCGC00094565-01, NCGC00094565-02, NCGC00094565-03, NCGC00094565-04, NCGC00094565-05, NCGC00179338-01, NCI60_001565, SY052139, DB-051705, H0142, NS00003151, C09904, C75327, D04876, EN300-222362, beta-Thujaplicin, SAJ special grade, >=99.0%, 2-Hydroxy-4-isopropyl-2,6-cycloheptatrien-1-one, 2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trienone, SR-01000737397, 2,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-, 2-hydroxy-4-isopropyl-cyclohepta2,4,6-trien-1-one, Q2705171, SR-01000737397-2, 2-Hydroxy-4-isopropyl-2,4, 6-cycloheptatrien-1-one, BRD-K37691127-001-02-2, 2-hydroxy-6-propan-2-yl-1-cyclohepta-2,4,6-trienone, 2-oxidanyl-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one, Z1255485978, 2,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-, 2-(2-Iminothiazolidin-3-yl)-1-(3-nitrophenyl)monohydrobromide, 2-Hydroxy-4(6)-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 9CI, InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
Theoretical properties:
molecular_formula: C10H12O2
molecular_weight: 164.20 g/mol
exact_mass: 164.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 140.00 °C. @ 10.00 mm Hg
melting_point: 52 - 52.5 °C
solubility: 1.2 mg/mL at 25 °C
Descriptions:
pubchem: Beta-thujaplicin is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antibacterial agent, an antineoplastic agent, an antifungal agent, an antiplasmodial drug and a plant metabolite. It is a monoterpenoid, an enol and a cyclic ketone. It derives from a hydride of a cyclohepta-1,3,5-triene.
chebi: A monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from <em>Thuja plicata</em> and <em>Chamaecyparis obtusa</em>, it exhibits antimicrobial activities.
chembl: HINOKITIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hinokitiol (β-thujaplicin) is a natural monoterpenoid found in the wood of trees in the family Cupressaceae. It is a tropolone derivative and one of the thujaplicins. Hinokitiol is used in oral and skin care products, and is a food additive used in Japan.