[(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate

Details

• Internal ID: ba2d71f2-63d7-4934-815b-828ae41874c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate
• SMILES (Canonical): CC1=CC(=O)C2=C(C1=O)C=C(C=C2)CCC=C(C)CCC(C(C)(C)CCC=C(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC(=O)C2=C(C1=O)C=C(C=C2)CC/C=C(\C)/CC[C@H](C(C)(C)CCC=C(C)C)OC(=O)C
• InChI: InChI=1S/C30H40O4/c1-20(2)10-9-17-30(6,7)28(34-23(5)31)16-13-21(3)11-8-12-24-14-15-25-26(19-24)29(33)22(4)18-27(25)32/h10-11,14-15,18-19,28H,8-9,12-13,16-17H2,1-7H3/b21-11+/t28-/m1/s1
• InChI Key: VOTOIZWGMZJUQH-JONZVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₄
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.29265975 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 7.38
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.6308	63.08%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8700	87.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	-	0.2646	26.46%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9946	99.46%
P-glycoprotein inhibitior	+	0.9279	92.79%
P-glycoprotein substrate	+	0.5189	51.89%
CYP3A4 substrate	+	0.6594	65.94%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8907	89.07%
CYP3A4 inhibition	+	0.5201	52.01%
CYP2C9 inhibition	-	0.6423	64.23%
CYP2C19 inhibition	+	0.5359	53.59%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.7621	76.21%
CYP2C8 inhibition	+	0.5568	55.68%
CYP inhibitory promiscuity	-	0.5778	57.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8855	88.55%
Carcinogenicity (trinary)	Non-required	0.6481	64.81%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.9255	92.55%
Skin irritation	-	0.6312	63.12%
Skin corrosion	-	0.9840	98.40%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8783	87.83%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6607	66.07%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6496	64.96%
Acute Oral Toxicity (c)	III	0.6359	63.59%
Estrogen receptor binding	+	0.8003	80.03%
Androgen receptor binding	+	0.6844	68.44%
Thyroid receptor binding	+	0.5549	55.49%
Glucocorticoid receptor binding	+	0.7280	72.80%
Aromatase binding	+	0.6881	68.81%
PPAR gamma	+	0.7294	72.94%
Honey bee toxicity	-	0.7220	72.20%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5452	54.52%
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
CHEMBL2581	P07339	Cathepsin D	99.43%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	96.89%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	96.21%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.29%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.86%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.48%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.22%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.41%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.15%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.95%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.72%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.41%	89.00%
CHEMBL2535	P11166	Glucose transporter	87.19%	98.75%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.01%	92.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.00%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.91%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.24%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.77%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.99%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.34%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.71%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.50%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.46%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5326349
• LOTUS: LTS0041211
• wikiData: Q105290427