3-Methylidene-10-propan-2-ylcyclodeca-1,6-diene

Details

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Internal ID 1e296e03-43ee-457d-9442-e7160cbb045c
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name 3-methylidene-10-propan-2-ylcyclodeca-1,6-diene
SMILES (Canonical) CC(C)C1CCC=CCCC(=C)C=C1
SMILES (Isomeric) CC(C)C1CCC=CCCC(=C)C=C1
InChI InChI=1S/C14H22/c1-12(2)14-9-7-5-4-6-8-13(3)10-11-14/h4-5,10-12,14H,3,6-9H2,1-2H3
InChI Key CPEKJYOEFKSMQG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H22
Molecular Weight 190.32 g/mol
Exact Mass 190.172150702 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.50
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-Methylidene-10-propan-2-ylcyclodeca-1,6-diene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 + 0.8270 82.70%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Lysosomes 0.6351 63.51%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.9426 94.26%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.7925 79.25%
P-glycoprotein inhibitior - 0.9656 96.56%
P-glycoprotein substrate - 0.8800 88.00%
CYP3A4 substrate - 0.5907 59.07%
CYP2C9 substrate - 0.8164 81.64%
CYP2D6 substrate - 0.7751 77.51%
CYP3A4 inhibition - 0.9580 95.80%
CYP2C9 inhibition - 0.8689 86.89%
CYP2C19 inhibition - 0.8341 83.41%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.7043 70.43%
CYP2C8 inhibition - 0.9240 92.40%
CYP inhibitory promiscuity - 0.7551 75.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.4651 46.51%
Eye corrosion + 0.7400 74.00%
Eye irritation + 0.6252 62.52%
Skin irritation + 0.6876 68.76%
Skin corrosion - 0.9806 98.06%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7178 71.78%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.6325 63.25%
skin sensitisation + 0.9122 91.22%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.7174 71.74%
Acute Oral Toxicity (c) III 0.6975 69.75%
Estrogen receptor binding - 0.9442 94.42%
Androgen receptor binding - 0.8795 87.95%
Thyroid receptor binding - 0.7386 73.86%
Glucocorticoid receptor binding - 0.7022 70.22%
Aromatase binding - 0.9081 90.81%
PPAR gamma - 0.8214 82.14%
Honey bee toxicity - 0.8646 86.46%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9945 99.45%

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 88.38% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.29% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.97% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.72% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.84% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.44% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.23% 95.56%
CHEMBL2581 P07339 Cathepsin D 80.21% 98.95%

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.
Agrianthus pungens

Cross-Links

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PubChem 85563537
LOTUS LTS0101550
wikiData Q104967467