beta-Thujaplicin
PubChem CID: 3611
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | hinokitiol, 499-44-5, beta-Thujaplicin, 4-Isopropyltropolone, Hinokitol, beta-Thujaplicine, Isopropyltropolone, .beta.-Thujaplicin, THUJAPLICIN, BETA, Tropolone, 4-isopropyl-, beta-Isopropyltropolon, 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-, 2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one, beta-Isopropyltropolone, NSC 18804, .beta.-Isopropyltropolon, 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, EINECS 207-880-7, 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one, .beta.-Thujaplicine, BRN 2045206, U5335D6EBI, CHEBI:10447, AI3-28398, 2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, NSC18804, 2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-4-ISOPROPYL-, 2-Hydroxy-4-isopropyl-2,4,6-cyclohepta-2,4,6-trien-1-one, MFCD00040180, NSC-18804, HINOKITIOL [WHO-DD], CHEMBL48310, MLS001048906, Hinokitiol 4-Isopropyltropolone, DTXSID6043911, .BETA.-THUJAPLICIN [MI], 4-08-00-00488 (Beilstein Handbook Reference), SMR000387099, , A-Thujaplicin, 2-hydroxy-4-isopropyl-cyclohepta2,4,6-trien-1-one, 2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trien-1-one, ?-Thujaplicin, UNII-U5335D6EBI, b-Thujaplicin, , 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, beta-Thujaplicin, 99%, 4(6)-Isopropyltropolone, HINOKITIOL [INCI], NCIMech_000141, cid_3611, BSPBio_001025, KBioGR_000365, KBioSS_000365, BIDD:ER0491, SCHEMBL158795, SPECTRUM1505160, 2-hydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one, DTXCID4023911, BDBM79632, FUWUEFKEXZQKKA-UHFFFAOYSA-, KBio2_000365, KBio2_002933, KBio2_005501, KBio3_000709, KBio3_000710, WLN: L7VJ BQ DY1&1, Bio2_000343, Bio2_000823, GLXC-10286, HMS1362C07, HMS1792C07, HMS1990C07, HMS2269D23, HMS3403C07, HY-B2230, BBL036671, BDBM50330794, CCG-35378, 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-, Q2705171, SR-01000737397-2, 2-Hydroxy-4-isopropyl-2,4, 6-cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-2,4,6-cycloheptatriene-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)-, hydron, 7-oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-olate, (2E,4Z,6Z)-2-hydroxy-4-isopropylcyclohepta-2,4,6-trienone, 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) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCcccccc=O)c7))O))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Tropones |
| Description | Occurs in Juniperus communis (juniper). beta-Thujaplicin is found in fruits. |
| Scaffold Graph Node Level | OC1CCCCCC1 |
| Classyfire Subclass | Tropolones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one |
| Class | Tropones |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 2.1 |
| Superclass | Hydrocarbon derivatives |
| Subclass | Tropolones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | O=c1cccccc1 |
| Inchi Key | FUWUEFKEXZQKKA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | &beta, -isopropyltropolon, &beta, -thujaplicin, &beta, -thujaplicine, 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 2-hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one, 2-Hydroxy-4-isopropyl-2,4, 6-cycloheptatrien-1-one, 2-Hydroxy-4-isopropyl-2,4,6-cyclohepta-2,4,6-trien-1-one, 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one, 2-Hydroxy-4-isopropyl-cyclohepta2,4,6-trien-1-one, 2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one, 2-Hydroxy-4(6)-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 9CI, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-, 4-Isopropyl-tropolone, 4-Isopropyltropolone, 4(6)-Isopropyltropolone, Alpha-thujaplicin, b-Thujaplicin, beta -Isopropyltropolon, beta -Thujaplicin, beta -Thujaplicine, Beta-isopropyltropolon, Beta-isopropyltropolone, beta-Thujaplicin, Beta-thujaplicine, Hinokitiol, Hinokitiol 4-Isopropyltropolone, Hinokitol, Isopropyltropolone, Thujaplicin, &beta, , Thujaplicin, beta, Tropolone, 4-isopropyl-, β-thujaplicin, Β-thujaplicin, 2-Hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one, beta-Thujaplicin, sodium salt, 2-Hydroxy-4(6)-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 9ci, alpha-Thujaplicin, beta-Isopropyltropolon, beta-Isopropyltropolone, beta-Thujaplicine, Hinokitiol 4-isopropyltropolone, β-thujaplicin, β-thujaplicine |
| Substituent Name | Tropolone, Cyclic ketone, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | c=O, cO |
| Compound Name | beta-Thujaplicin |
| Kingdom | Organic compounds |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) |
| Smiles | CC(C)C1=CC(=O)C(=CC=C1)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tropolones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Rotunda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.956 - 2. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1322006 - 3. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.982874