(1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
PubChem CID: 5469447
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| Compound Synonyms | NSC688240, MEGxp0_001691, CHEMBL1973570, ACon1_002116, NSC-688240, NCGC00179815-01, BRD-K46393187-001-01-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC(CCC2CCCC2)CCC1 |
| Np Classifier Class | Depsidones |
| Deep Smiles | C=CCC[C@@H]C)[C@@]C)C/C=CC=C/%10C=O)O)))))))CCccocc5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | CC1CCCCCC(CCC2CCOC2)CCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O3 |
| Scaffold Graph Node Bond Level | C=C1C=CC=CCC(CCc2ccoc2)CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHJADXZUQNOLEH-VEUUUYJLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Logs | -4.549 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.617 |
| Synonyms | strictic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)/C(=CC=C/C)C(=O)O, coc |
| Compound Name | (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.063104565217391 |
| Inchi | InChI=1S/C20H26O3/c1-15-7-8-16(2)20(3,12-9-17-10-13-23-14-17)11-5-4-6-18(15)19(21)22/h4-6,10,13-14,16H,1,7-9,11-12H2,2-3H3,(H,21,22)/b5-4-,18-6+/t16-,20+/m1/s1 |
| Smiles | C[C@@H]1CCC(=C)/C(=C\C=C/C[C@@]1(C)CCC2=COC=C2)/C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20390737 - 3. Outgoing r'ship
FOUND_INto/from Erigeron Trilobus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084; ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Eryngium Planum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Plagiogyria Dunnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all