[(Z,6R)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-enyl] (2R)-2-methylbutanoate

Details

• Internal ID: 14a9f11d-716a-43a9-9b24-bb70f6afce37
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(Z,6R)-2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-enyl] (2R)-2-methylbutanoate
• InChI: InChI=1S/C20H32O2/c1-6-17(4)20(21)22-14-16(3)8-7-9-18(5)19-12-10-15(2)11-13-19/h8,10,12,17-18H,6-7,9,11,13-14H2,1-5H3/b16-8-/t17-,18-/m1/s1
• InChI Key: RASDHGWJDPAGMV-OLEITNIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.60
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8474	84.74%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5150	51.50%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.8913	89.13%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9263	92.63%
P-glycoprotein inhibitior	-	0.6421	64.21%
P-glycoprotein substrate	-	0.8016	80.16%
CYP3A4 substrate	+	0.5136	51.36%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.8855	88.55%
CYP2C9 inhibition	-	0.8718	87.18%
CYP2C19 inhibition	-	0.8101	81.01%
CYP2D6 inhibition	-	0.8769	87.69%
CYP1A2 inhibition	-	0.6346	63.46%
CYP2C8 inhibition	-	0.8772	87.72%
CYP inhibitory promiscuity	+	0.5593	55.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5137	51.37%
Eye corrosion	-	0.7637	76.37%
Eye irritation	-	0.8247	82.47%
Skin irritation	+	0.4931	49.31%
Skin corrosion	-	0.9962	99.62%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8356	83.56%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5080	50.80%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.6512	65.12%
Acute Oral Toxicity (c)	III	0.7457	74.57%
Estrogen receptor binding	-	0.6778	67.78%
Androgen receptor binding	+	0.5233	52.33%
Thyroid receptor binding	-	0.5223	52.23%
Glucocorticoid receptor binding	+	0.5716	57.16%
Aromatase binding	-	0.7099	70.99%
PPAR gamma	-	0.4907	49.07%
Honey bee toxicity	-	0.8981	89.81%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.19%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	88.93%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.74%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.38%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.07%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.18%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.38%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.87%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.06%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.66%	94.33%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.37%	86.67%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 163041465
• LOTUS: LTS0030848
• wikiData: Q105232847