CID 13118284
PubChem CID: 13118284
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| Compound Synonyms | Furanogermenone, CHEBI:81126, DTXSID701316859, C17488, (6S,9E)-3,6,10-Trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCC2CCCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CCC[C@H]C)C=O)CccC%10)occ5C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCCC2OCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC=CCc2occc2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLESWHXADLWJPV-UAWPZABVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.893 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.5 |
| Synonyms | furanogermenone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=O, coc |
| Compound Name | CID 13118284 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3880496588235296 |
| Inchi | InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5+/t11-/m0/s1 |
| Smiles | C[C@H]1CC/C=C(/CC2=C(CC1=O)C(=CO2)C)\C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712039 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Amada (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.747271 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all