[2-Methyl-5-(6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl)pent-2-enyl] acetate

Details

• Internal ID: 56b14596-2213-451c-9ae9-e3692f26047e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [2-methyl-5-(6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl)pent-2-enyl] acetate
• SMILES (Canonical): CC(=CCCC1(C2CCC(=C)C1C2)C)COC(=O)C
• SMILES (Isomeric): CC(=CCCC1(C2CCC(=C)C1C2)C)COC(=O)C
• InChI: InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)15-8-7-13(2)16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3
• InChI Key: JGNNHHZBDPIGKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.6448	64.48%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5104	51.04%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.7930	79.30%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6128	61.28%
P-glycoprotein inhibitior	-	0.8334	83.34%
P-glycoprotein substrate	-	0.8018	80.18%
CYP3A4 substrate	+	0.6255	62.55%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	-	0.7418	74.18%
CYP2C9 inhibition	-	0.6193	61.93%
CYP2C19 inhibition	+	0.5515	55.15%
CYP2D6 inhibition	-	0.8826	88.26%
CYP1A2 inhibition	-	0.7357	73.57%
CYP2C8 inhibition	-	0.6938	69.38%
CYP inhibitory promiscuity	-	0.6442	64.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.4801	48.01%
Eye corrosion	-	0.9255	92.55%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5840	58.40%
Skin corrosion	-	0.9903	99.03%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3839	38.39%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5549	55.49%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5752	57.52%
Acute Oral Toxicity (c)	III	0.8438	84.38%
Estrogen receptor binding	-	0.8585	85.85%
Androgen receptor binding	-	0.5263	52.63%
Thyroid receptor binding	-	0.5549	55.49%
Glucocorticoid receptor binding	+	0.5507	55.07%
Aromatase binding	+	0.5307	53.07%
PPAR gamma	-	0.5426	54.26%
Honey bee toxicity	-	0.7590	75.90%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5255	52.55%
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	95.21%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.50%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.13%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.39%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.86%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.22%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.13%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.11%	94.33%

Plants that contains it

• Hilliardiella sutherlandii

Cross-Links

• PubChem: 162848556
• LOTUS: LTS0210327
• wikiData: Q105127557