Chrysanthemol
PubChem CID: 110685
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| Compound Synonyms | Chrysanthemol, Chrysanthemyl alcohol, 5617-92-5, trans-Chrysanthemyl alcohol, 2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanemethanol, [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanol, EINECS 227-045-0, R52DEG7BXK, AI3-20836, CHEBI:81217, Cyclopropanemethanol, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (cis,trans-(+/-))-, MFCD00001305, Spectrum_001321, SpecPlus_000337, Spectrum2_001768, Spectrum3_001332, Spectrum4_001654, Spectrum5_000527, UNII-R52DEG7BXK, BSPBio_003083, KBioGR_002147, KBioSS_001801, SPECTRUM300566, [2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropyl]methanol #, DivK1c_006433, SCHEMBL522961, SPBio_001635, CHEMBL1318346, KBio1_001377, KBio2_001801, KBio2_004369, KBio2_006937, KBio3_002303, DTXSID10971555, [2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methanol, HY-N9493, CCG-38818, AKOS015910737, SDCCGMLS-0066572.P001, NCGC00095607-01, NCGC00095607-02, AS-87431, CS-0181924, NS00044906, C17611, G77212, SR-05000002388, SR-05000002388-1, Q27155163, Cyclopropanemethanol, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, CYCLOPROPANEMETHANOL, 2,2-DIMETHYL-3-(2-METHYL-1-PROPEN-1-YL)-, Cyclopropanemethanol,2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-,(1R,3S)-rel-, 227-045-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | OCCCC3C)C))C=CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16050, O94782, Q9Y6L6, Q9NPD5, n.a. |
| Iupac Name | [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT792 |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIPIENNKVJCMAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.079 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.112 |
| Synonyms | chrysanthemol, chrysanthemol cis, chrysanthemyl alcohol, chrysanthenol(cis-) |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Chrysanthemol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2519686 |
| Inchi | InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3 |
| Smiles | CC(=CC1C(C1(C)C)CO)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11407809 - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813237 - 3. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884769 - 6. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Reference:ISBN:9788172362089