Cylindrene
PubChem CID: 190914
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| Compound Synonyms | Cylindrene, 158204-49-0, 1-(3-hydroxy-3-methyl-7-propan-2-yl-1,2-dihydroinden-5-yl)ethanone, Ethanone, 1-(2,3-dihydro-3-hydroxy-3-methyl-7-(1-methylethyl)-1H-inden-5-yl)-, (-)-, CHEMBL470669, DTXSID90935877, 1-[3-Hydroxy-3-methyl-7-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethan-1-one, Ethanone, 1-02,3-dihydro-3-hydroxy-3-methyl-7-(1-methylethyl)-1H-inden-5-yl)-, (-)- |
|---|---|
| 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 | C1CCC2CCCC2C1 |
| Deep Smiles | CC=O)cccCC)C))ccc6)CC)O)CC5 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-(3-hydroxy-3-methyl-7-propan-2-yl-1,2-dihydroinden-5-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMVDVUGKEIJAKJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.709 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.066 |
| Synonyms | cylindrene |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O |
| Compound Name | Cylindrene |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.959379070588235 |
| Inchi | InChI=1S/C15H20O2/c1-9(2)13-7-11(10(3)16)8-14-12(13)5-6-15(14,4)17/h7-9,17H,5-6H2,1-4H3 |
| Smiles | CC(C)C1=C2CCC(C2=CC(=C1)C(=O)C)(C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Heuchera Cylindrica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Luffa Cylindrica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Othonna Cylindrica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Sansevieria Cylindrica (Plant) Rel Props:Reference: