[2-Hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] 3-[4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxyphenyl]prop-2-enoate

Details

• Internal ID: 1afd6187-ab01-4ce7-a106-8601e9f4fde5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] 3-[4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxyphenyl]prop-2-enoate
• SMILES (Canonical): CC(=CCCC(=CCOC1=CC(=C(C=C1)C=CC(=O)OC(CCC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C)C(C)(C)O)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCOC1=CC(=C(C=C1)C=CC(=O)OC(CCC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C)C(C)(C)O)O)C)C
• InChI: InChI=1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3
• InChI Key: GHUBHRMKAZWBIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₆O₈
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.31926842 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 8.07
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9415	94.15%
Caco-2	-	0.8508	85.08%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8754	87.54%
OATP2B1 inhibitior	+	0.7207	72.07%
OATP1B1 inhibitior	+	0.8231	82.31%
OATP1B3 inhibitior	-	0.2634	26.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7276	72.76%
BSEP inhibitior	+	0.9899	98.99%
P-glycoprotein inhibitior	+	0.8306	83.06%
P-glycoprotein substrate	-	0.5112	51.12%
CYP3A4 substrate	+	0.6741	67.41%
CYP2C9 substrate	-	0.8065	80.65%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.8432	84.32%
CYP2C9 inhibition	-	0.6100	61.00%
CYP2C19 inhibition	+	0.5462	54.62%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	+	0.8039	80.39%
CYP2C8 inhibition	+	0.6859	68.59%
CYP inhibitory promiscuity	-	0.7695	76.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6760	67.60%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9182	91.82%
Skin irritation	-	0.7813	78.13%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7661	76.61%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5417	54.17%
skin sensitisation	-	0.8772	87.72%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4895	48.95%
Acute Oral Toxicity (c)	III	0.4917	49.17%
Estrogen receptor binding	+	0.8220	82.20%
Androgen receptor binding	+	0.8430	84.30%
Thyroid receptor binding	+	0.6266	62.66%
Glucocorticoid receptor binding	+	0.7044	70.44%
Aromatase binding	+	0.5556	55.56%
PPAR gamma	+	0.7187	71.87%
Honey bee toxicity	-	0.7636	76.36%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.59%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	99.22%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.00%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	97.70%	94.73%
CHEMBL2581	P07339	Cathepsin D	97.53%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.69%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.96%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.19%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.10%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.08%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.28%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.15%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.77%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.09%	92.08%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.31%	80.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.82%	90.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.91%	95.71%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.88%	94.97%
CHEMBL1937	Q92769	Histone deacetylase 2	80.70%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.17%	96.09%
CHEMBL2535	P11166	Glucose transporter	80.05%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163068455
• LOTUS: LTS0234830
• wikiData: Q105008727