(3R)-2,2-dimethyl-3-[3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enyl]oxirane

Details

• Internal ID: 1a70e6e2-87ea-40c4-9f3d-36e1a6c04ab3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-2,2-dimethyl-3-[3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enyl]oxirane
• SMILES (Canonical): CC1=CCC(CC1)C(=C)CCC2C(O2)(C)C
• SMILES (Isomeric): CC1=CC[C@@H](CC1)C(=C)CC[C@@H]2C(O2)(C)C
• InChI: InChI=1S/C15H24O/c1-11-5-8-13(9-6-11)12(2)7-10-14-15(3,4)16-14/h5,13-14H,2,6-10H2,1,3-4H3/t13-,14+/m0/s1
• InChI Key: MGENYQSHSWSTRW-UONOGXRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.6462	64.62%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.4026	40.26%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.8864	88.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7598	75.98%
P-glycoprotein inhibitior	-	0.9241	92.41%
P-glycoprotein substrate	-	0.8759	87.59%
CYP3A4 substrate	+	0.5152	51.52%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.7507	75.07%
CYP3A4 inhibition	-	0.7539	75.39%
CYP2C9 inhibition	-	0.5422	54.22%
CYP2C19 inhibition	+	0.5523	55.23%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	+	0.6265	62.65%
CYP2C8 inhibition	-	0.6181	61.81%
CYP inhibitory promiscuity	-	0.6195	61.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.5510	55.10%
Eye corrosion	-	0.9051	90.51%
Eye irritation	-	0.5838	58.38%
Skin irritation	+	0.5459	54.59%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6535	65.35%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5270	52.70%
skin sensitisation	+	0.8609	86.09%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5581	55.81%
Acute Oral Toxicity (c)	III	0.8448	84.48%
Estrogen receptor binding	-	0.7220	72.20%
Androgen receptor binding	-	0.6155	61.55%
Thyroid receptor binding	-	0.7264	72.64%
Glucocorticoid receptor binding	+	0.5646	56.46%
Aromatase binding	-	0.7191	71.91%
PPAR gamma	-	0.7109	71.09%
Honey bee toxicity	-	0.9268	92.68%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9811	98.11%

Targets

Proven Targets:

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	96.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.52%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.43%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.81%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.96%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.34%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.32%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.09%	89.05%

Plants that contains it

• Acritopappus confertus

Cross-Links

• PubChem: 162965550
• LOTUS: LTS0129033
• wikiData: Q105163256