Cascarilladiene
PubChem CID: 570507
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| Compound Synonyms | Cascarilladiene, 59742-39-1, 3,3a,6-trimethyl-1-(propan-2-yl)-2,3,3a,4-tetrahydro-1H-indene, 2,3,3a,4-Tetrahydro-3,3a,6-trimethyl-1-isopropyl-1H-indene, IVBZYUKCNLJUDA-UHFFFAOYSA-N, 3,3a,6-trimethyl-1-propan-2-yl-1,2,3,4-tetrahydroindene, DTXSID501316908, 1H-Indene, 2,3,3a,4-tetrahydro-3,3a,6-trimethyl-1-(1-methylethyl)-, DB-302145, 1-Isopropyl-3,3a,6-trimethyl-2,3,3a,4-tetrahydro-1H-indene # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=CCCC=C6)CCC5C)))CC)C))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Constituent of oil of Croton eleuteria (cascarilla) |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3a,6-trimethyl-1-propan-2-yl-1,2,3,4-tetrahydroindene |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.5 |
| Superclass | Hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCC2=C1 |
| Inchi Key | IVBZYUKCNLJUDA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Antelmicina, Antelmycin, Antelmycin (inn), Antelmycine, Antelmycinum, Anthelmycin, Anthelmycin (usan), Anthelmycin [usan], Eudesma-5,7-diene, Hikizimycin, cascarilladiene |
| Esol Class | Soluble |
| Functional Groups | CC1=CCCC(C)=C1 |
| Compound Name | Cascarilladiene |
| Kingdom | Organic compounds |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-10(2)13-9-12(4)15(5)7-6-11(3)8-14(13)15/h6,8,10,12-13H,7,9H2,1-5H3 |
| Smiles | CC1CC(C2=CC(=CCC12C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched unsaturated hydrocarbons |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129