Zerumbone
PubChem CID: 5470187
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| Compound Synonyms | Zerumbone, 471-05-6, (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one, (E,E,E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one, 2E,6E,9E-humulatrien-8-one, CHEBI:63892, CHEMBL245412, Zerumbone (6CI,7CI), erumbone, MFCD03700769, Zerumbone (Standard), 2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one, SCHEMBL12831266, Zerumbone, >=98% (HPLC), HY-N7015R, GIHNTRQPEMKFKO-SKTNYSRSSA-N, DTXSID601318583, GLXC-19155, SRCZ-00151, HY-N7015, BDBM50241296, HB4130, NSC698299, s5928, AKOS040758793, CCG-208558, NSC-698299, MS-23207, XZ166948, CS-0003365, C20262, E80606, Q27132897, 687-304-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C/C=CCCC)C)/C=C/C=O)/C=C/CC%11)))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q45614, P08684, P10635, P08151, P10070, P12527, O42275, P81908, n.a. |
| Iupac Name | (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT109, NPT1896, NPT5108 |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIHNTRQPEMKFKO-SKTNYSRSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.957 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.793 |
| Synonyms | 2,6,9,9-tetramethyl-2,6,10-cycloundecatrien-1-one, zerumbone, zerumbone (2, 6, 9, 9-tetramethyl-2, 6, 10-cycloundecatrien-1-one), zerumbone* |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C/C(=O)/C(C)=C/C |
| Compound Name | Zerumbone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6759079999999997 |
| Inchi | InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ |
| Smiles | C/C/1=C\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699118 - 3. Outgoing r'ship
FOUND_INto/from Berberis Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 4. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 5. Outgoing r'ship
FOUND_INto/from Buddleja Globosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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