Gamma-Thujaplicin
PubChem CID: 12649
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| Compound Synonyms | gamma-Thujaplicin, 5-Isopropyltropolone, 672-76-4, .gamma.-Thujaplicin, gamma-Thujaplicine, THUJAPLICIN, ALPHA, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-, 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one, NSC43338, NSC 18805, NSC 43338, NSC 402794, BRN 2044323, .gamma.-Thujaplicine, AI3-28399, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-, 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one, NSC402794, CA2K6LJ2BV, MLS002608534, MLS002702822, CHEMBL1275999, DTXSID2060969, CHEBI:10578, 4-08-00-00495 (Beilstein Handbook Reference), NSC18805, NSC-18805, NSC-43338, 2-hydroxy-5-isopropyl-cyclohepta-2,4,6-trien-1-one, NSC-402794, 2-Hydroxy-5-isopropylcyclohepta-2,4,6-trien-1-one, WLN: L7VJ BQ EY1&1, SMR001527281, 2,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-, 2,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-, I3-thujaplicin, , pound-Thujaplicin, 2-hydroxy-5-isopropyl-2,4,6-cycloheptatriene-1-one, g-THUJAPLICIN, Thujaplicin, .alpha., THUJAPLICIN, A-, UNII-CA2K6LJ2BV, NCIMech_000101, 2-Hydroxy-5-isopropyl- 2,4,6-cycloheptatrienone, DTXCID5044869, SCHEMBL10668692, BDBM50330795, CCG-35377, AKOS006276241, NCI60_001566, C09905, 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrienone, A835689, Q27108661, 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one #, 2-hydroxy-5-propan-2-yl-1-cyclohepta-2,4,6-trienone, 2-oxidanyl-5-propan-2-yl-cyclohepta-2,4,6-trien-1-one, 2-Hydroxy-5-(1-methylethyl)-2,4,6-cycloheptatrien-1-one |
|---|---|
| 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 | CCcccc=O)ccc7))O))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCCCC1 |
| Classyfire Subclass | Tropolones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713, P14679 |
| Iupac Name | 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Target Id | NPT741 |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | O=c1cccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKEWHSLZDDZONF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.144 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.534 |
| Synonyms | α-thjaplicin, α-thujaplicin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO |
| Compound Name | Gamma-Thujaplicin |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | 0.6914685333333337 |
| Inchi | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12) |
| Smiles | CC(C)C1=CC=C(C(=O)C=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bassia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644076 - 2. Outgoing r'ship
FOUND_INto/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cupressus Abramsiana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cupressus Sargentii (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hesperocyparis Goveniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Juniperus Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331 - 9. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643331 - 10. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all