2,3,4-Trimethyl-3-(3-methylidenepent-4-enyl)cyclohexan-1-one

Details

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Internal ID 2fa195af-3346-4f9c-9cf3-c264bbdfd803
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
IUPAC Name 2,3,4-trimethyl-3-(3-methylidenepent-4-enyl)cyclohexan-1-one
SMILES (Canonical) CC1CCC(=O)C(C1(C)CCC(=C)C=C)C
SMILES (Isomeric) CC1CCC(=O)C(C1(C)CCC(=C)C=C)C
InChI InChI=1S/C15H24O/c1-6-11(2)9-10-15(5)12(3)7-8-14(16)13(15)4/h6,12-13H,1-2,7-10H2,3-5H3
InChI Key VUUNGTQYCBZQDW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,4-Trimethyl-3-(3-methylidenepent-4-enyl)cyclohexan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9947 99.47%
Caco-2 + 0.7579 75.79%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5365 53.65%
OATP2B1 inhibitior - 0.8494 84.94%
OATP1B1 inhibitior + 0.9159 91.59%
OATP1B3 inhibitior + 0.7887 78.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7848 78.48%
P-glycoprotein inhibitior - 0.9395 93.95%
P-glycoprotein substrate - 0.8236 82.36%
CYP3A4 substrate + 0.5204 52.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8217 82.17%
CYP3A4 inhibition - 0.8406 84.06%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.8618 86.18%
CYP2D6 inhibition - 0.9462 94.62%
CYP1A2 inhibition - 0.7542 75.42%
CYP2C8 inhibition - 0.8897 88.97%
CYP inhibitory promiscuity - 0.8587 85.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5355 53.55%
Eye corrosion - 0.8967 89.67%
Eye irritation + 0.6531 65.31%
Skin irritation + 0.6401 64.01%
Skin corrosion - 0.9857 98.57%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4878 48.78%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5925 59.25%
skin sensitisation + 0.8879 88.79%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.6519 65.19%
Acute Oral Toxicity (c) III 0.8228 82.28%
Estrogen receptor binding - 0.7710 77.10%
Androgen receptor binding - 0.6298 62.98%
Thyroid receptor binding - 0.8146 81.46%
Glucocorticoid receptor binding - 0.7207 72.07%
Aromatase binding - 0.6644 66.44%
PPAR gamma - 0.5586 55.86%
Honey bee toxicity - 0.8631 86.31%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9869 98.69%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.86% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.86% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.75% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 90.40% 83.82%
CHEMBL2581 P07339 Cathepsin D 89.71% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.00% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 85.84% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.39% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.44% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.01% 97.09%

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.
Porella cordaeana
Porella navicularis
Tanacetum balsamita

Cross-Links

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PubChem 14313695
LOTUS LTS0258365
wikiData Q105297437