3,3-Dimethyl-1-(4-methylcyclohex-3-en-1-yl)cyclohexene

Details

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Internal ID 2b533ddf-2daf-453b-bad3-b610a9eb59d3
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name 3,3-dimethyl-1-(4-methylcyclohex-3-en-1-yl)cyclohexene
SMILES (Canonical) CC1=CCC(CC1)C2=CC(CCC2)(C)C
SMILES (Isomeric) CC1=CCC(CC1)C2=CC(CCC2)(C)C
InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h6,11,13H,4-5,7-10H2,1-3H3
InChI Key DWOIVXBDBJQILB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,3-Dimethyl-1-(4-methylcyclohex-3-en-1-yl)cyclohexene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 + 0.9013 90.13%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Lysosomes 0.3938 39.38%
OATP2B1 inhibitior - 0.8471 84.71%
OATP1B1 inhibitior + 0.9445 94.45%
OATP1B3 inhibitior + 0.8007 80.07%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7883 78.83%
P-glycoprotein inhibitior - 0.9297 92.97%
P-glycoprotein substrate - 0.8817 88.17%
CYP3A4 substrate - 0.5221 52.21%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7640 76.40%
CYP3A4 inhibition - 0.9326 93.26%
CYP2C9 inhibition - 0.8218 82.18%
CYP2C19 inhibition - 0.7912 79.12%
CYP2D6 inhibition - 0.9507 95.07%
CYP1A2 inhibition - 0.8928 89.28%
CYP2C8 inhibition - 0.8038 80.38%
CYP inhibitory promiscuity - 0.5267 52.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.4518 45.18%
Eye corrosion - 0.8562 85.62%
Eye irritation - 0.5825 58.25%
Skin irritation - 0.6605 66.05%
Skin corrosion - 0.9789 97.89%
Ames mutagenesis - 0.7864 78.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6771 67.71%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5827 58.27%
skin sensitisation + 0.8016 80.16%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.4931 49.31%
Acute Oral Toxicity (c) III 0.7024 70.24%
Estrogen receptor binding - 0.7782 77.82%
Androgen receptor binding - 0.7434 74.34%
Thyroid receptor binding - 0.6983 69.83%
Glucocorticoid receptor binding - 0.6499 64.99%
Aromatase binding - 0.7657 76.57%
PPAR gamma - 0.7466 74.66%
Honey bee toxicity - 0.9405 94.05%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.08% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.81% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.35% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.70% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.26% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.09% 95.56%
CHEMBL2581 P07339 Cathepsin D 81.33% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.22% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cupressus macrocarpa

Cross-Links

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PubChem 21580470
LOTUS LTS0190342
wikiData Q104990660