CID 12444487

Details

• Internal ID: 80700182-8d12-4d74-9485-083efef72dff
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (4S)-1,4-dimethyl-4-[(1R)-1-methyl-2-methylidenecyclopentyl]cyclohexene
• SMILES (Canonical): CC1=CCC(CC1)(C)C2(CCCC2=C)C
• SMILES (Isomeric): CC1=CC[C@@](CC1)(C)[C@@]2(CCCC2=C)C
• InChI: InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15-/m1/s1
• InChI Key: YFLSTROSSKYYNK-HUUCEWRRSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.87
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.9529	95.29%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6331	63.31%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	-	0.2140	21.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5859	58.59%
P-glycoprotein inhibitior	-	0.9558	95.58%
P-glycoprotein substrate	-	0.9328	93.28%
CYP3A4 substrate	-	0.5274	52.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.9251	92.51%
CYP2C9 inhibition	-	0.8789	87.89%
CYP2C19 inhibition	-	0.8371	83.71%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.8159	81.59%
CYP2C8 inhibition	-	0.7845	78.45%
CYP inhibitory promiscuity	-	0.6051	60.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Warning	0.4682	46.82%
Eye corrosion	-	0.8798	87.98%
Eye irritation	+	0.9013	90.13%
Skin irritation	-	0.5267	52.67%
Skin corrosion	-	0.9888	98.88%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4577	45.77%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6755	67.55%
skin sensitisation	+	0.7775	77.75%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4650	46.50%
Acute Oral Toxicity (c)	III	0.8060	80.60%
Estrogen receptor binding	-	0.9307	93.07%
Androgen receptor binding	-	0.5831	58.31%
Thyroid receptor binding	-	0.7848	78.48%
Glucocorticoid receptor binding	-	0.6664	66.64%
Aromatase binding	-	0.6809	68.09%
PPAR gamma	-	0.7617	76.17%
Honey bee toxicity	-	0.7863	78.63%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	84.40%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	83.23%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.22%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.20%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.21%	97.09%

Plants that contains it

• Bazzania angustifolia
• Bazzania tridens
• Bazzania trilobata
• Lepidozia fauriana
• Reboulia hemisphaerica
• Wettsteinia inversa

Cross-Links

• PubChem: 12444487
• LOTUS: LTS0142716
• wikiData: Q104254088