(4R)-4-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-1,4-dimethylcyclohexene

Details

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Internal ID 0cd08635-8169-487c-b3a1-51c7423f7244
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name (4R)-4-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-1,4-dimethylcyclohexene
SMILES (Canonical) CC1=CCC(CC1)(C)C2(CCC=C2C)C
SMILES (Isomeric) CC1=CC[C@](CC1)(C)[C@]2(CCC=C2C)C
InChI InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h6-7H,5,8-11H2,1-4H3/t14-,15-/m0/s1
InChI Key RXTPYBHGOZVFDE-GJZGRUSLSA-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 4.40
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 (4R)-4-[(1R)-1,2-dimethylcyclopent-2-en-1-yl]-1,4-dimethylcyclohexene

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 + 0.9758 97.58%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.5984 59.84%
OATP2B1 inhibitior - 0.8508 85.08%
OATP1B1 inhibitior + 0.9380 93.80%
OATP1B3 inhibitior + 0.8345 83.45%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5653 56.53%
P-glycoprotein inhibitior - 0.9729 97.29%
P-glycoprotein substrate - 0.9182 91.82%
CYP3A4 substrate - 0.5680 56.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7625 76.25%
CYP3A4 inhibition - 0.9370 93.70%
CYP2C9 inhibition - 0.9028 90.28%
CYP2C19 inhibition - 0.8762 87.62%
CYP2D6 inhibition - 0.9581 95.81%
CYP1A2 inhibition - 0.8415 84.15%
CYP2C8 inhibition - 0.8021 80.21%
CYP inhibitory promiscuity - 0.5599 55.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Warning 0.4614 46.14%
Eye corrosion - 0.8941 89.41%
Eye irritation + 0.8213 82.13%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9875 98.75%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3918 39.18%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5481 54.81%
skin sensitisation + 0.8073 80.73%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.7080 70.80%
Acute Oral Toxicity (c) III 0.6742 67.42%
Estrogen receptor binding - 0.9018 90.18%
Androgen receptor binding - 0.5317 53.17%
Thyroid receptor binding - 0.7201 72.01%
Glucocorticoid receptor binding - 0.8428 84.28%
Aromatase binding - 0.7475 74.75%
PPAR gamma - 0.7893 78.93%
Honey bee toxicity - 0.8888 88.88%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.6300 63.00%
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
CHEMBL230 P35354 Cyclooxygenase-2 89.87% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.38% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.63% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.50% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.20% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 80.71% 90.17%

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.
Bazzania angustifolia
Plagiochila rutilans var. moritziana

Cross-Links

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PubChem 101609248
LOTUS LTS0152429
wikiData Q104254087