Cyperotundone
PubChem CID: 12308615
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| Compound Synonyms | Cyperenone, Cyperotundone, 3466-15-7, (+)-Cyperotundone, (1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one, (3aR,4R,7R)-1,4,9,9-Tetramethyl-3,4,5,6,7,8-hexahydro-2H-3a,7-methanoazulen-2-one, (3aR,4R,7R)-1,4,9,9-Tetramethyl-5,6,7,8-tetrahydro-3H-3a,7-methanoazulen-2(4H)-one, GIGKXOAUYMWORB-OSQNNJELSA-N, DTXSID901316512, HY-N3004, s3303, DA-62607, CS-0022904, E88749, (1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.0(1),?]undec-4-en-3-one, 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7.alpha.,8-tetrahydro-1,4.alpha.,9,9-tetramethyl-, 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7,8-tetrahydro-1,4,9,9-tetramethyl-, (3aR,4R,7R)-, 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7,8-tetrahydro-1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)]-, 3H-3a,7-Methanoazulen-2(4H)-one, 5,6,7.alpha.,8-tetrahydro-1,4.alpha.,9,9-tetramethyl-, (+)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC2(C1)C3 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | O=CC[C@]C=C5C))C[C@H]C5C)C))CC[C@H]7C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cyperus rotundus (nutgrass). Cyperotundone is found in root vegetables. |
| Scaffold Graph Node Level | OC1CC2CC3CCCC2(C1)C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3CCCC2(C1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIGKXOAUYMWORB-OSQNNJELSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -5.002 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.185 |
| Synonyms | Articulone, Cyperenone, Cyperotundone, Isopatchoulenone, cyperenone, cyperotundone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)CC1 |
| Compound Name | Cyperotundone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3357079999999995 |
| Inchi | InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2CC3=C(C(=O)C[C@]13C2(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Cyperus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288 - 5. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cyperus Scariosus (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Cyperus Serotinus (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 9. Outgoing r'ship
FOUND_INto/from Hypericum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 10. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026