Curzerene
PubChem CID: 572766
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| Compound Synonyms | Curzerene, Isogermafurene, 17910-09-7, 6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran, Isofuranogermacrene, Isogermafuren, Neocurzerene, 5-Isopropenyl-3,6-dimethyl-6-vinyl-4,5,6,7-tetrahydro-1-benzofuran, 3,6-dimethyl-5-(prop-1-en-2-yl)-6-vinyl-4,5,6,7-tetrahydrobenzofuran, 6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=CCC)Ccoccc5CC9C=C)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Curcuma zedoaria (zedoary), present to some extent in nearly all Curcuma subspecies Isogermafurene is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | c1cc2c(o1)CCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HICAMHOOTMOHPA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.165 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.976 |
| Synonyms | Curzerene, Isofuranogermacrene, Isogermafuren, Neocurzerene, curzerene, curzerene d, isofuranogermacrene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, coc |
| Compound Name | Curzerene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.2099588 |
| Inchi | InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3 |
| Smiles | CC1=COC2=C1CC(C(C2)(C)C=C)C(=C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aromatic monoterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408 - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712264 - 5. Outgoing r'ship
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FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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