Oleoyl velutinal

Details

• Internal ID: a7b3c23f-8e47-4cc1-9112-01ad2a03a7d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.01,3.04,8.09,11]tetradecan-12-yl] (Z)-octadec-9-enoate
• InChI: InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)36-29-32-23-31(32,4)26-22-30(2,3)21-25(26)28-33(32,37-28)24-35-29/h12-13,25-26,28-29H,5-11,14-24H2,1-4H3/b13-12-/t25-,26+,28+,29-,31-,32+,33+/m1/s1
• InChI Key: SDVCSEMWVCIYDT-RZVYXOSBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₄
• Molecular Weight: 514.80 g/mol
• Exact Mass: 514.40221020 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 8.52
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

• [(1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.01,3.04,8.09,11]tetradecan-12-yl] (Z)-octadec-9-enoate
• ((1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo(9.3.0.01,3.04,8.09,11)tetradecan-12-yl) (Z)-octadec-9-enoate
• RefChem:168098
• CHEBI:200018

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	-	0.6811	68.11%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6448	64.48%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.8074	80.74%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7433	74.33%
P-glycoprotein inhibitior	+	0.6878	68.78%
P-glycoprotein substrate	-	0.5733	57.33%
CYP3A4 substrate	+	0.6781	67.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.8622	86.22%
CYP2C9 inhibition	-	0.6865	68.65%
CYP2C19 inhibition	-	0.6967	69.67%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	-	0.7666	76.66%
CYP2C8 inhibition	+	0.6599	65.99%
CYP inhibitory promiscuity	-	0.8210	82.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5897	58.97%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.7284	72.84%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.7923	79.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.4120	41.20%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.7782	77.82%
skin sensitisation	-	0.7211	72.11%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6465	64.65%
Acute Oral Toxicity (c)	III	0.5882	58.82%
Estrogen receptor binding	+	0.7876	78.76%
Androgen receptor binding	+	0.7341	73.41%
Thyroid receptor binding	-	0.5344	53.44%
Glucocorticoid receptor binding	+	0.5717	57.17%
Aromatase binding	+	0.5798	57.98%
PPAR gamma	+	0.5834	58.34%
Honey bee toxicity	-	0.7865	78.65%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8953	89.53%
Fish aquatic toxicity	+	0.9825	98.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.02%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.91%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	96.00%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	94.23%	92.50%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.57%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.29%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.28%	95.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.04%	85.94%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.39%	95.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.98%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.73%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.08%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.85%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.42%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.16%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	86.84%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.80%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.13%	96.77%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.59%	82.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.57%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.05%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.58%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.23%	96.47%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.13%	92.88%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.23%	92.32%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	82.31%	98.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.28%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	81.60%	91.19%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.03%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.82%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.69%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.66%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.46%	80.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.32%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583892
• LOTUS: LTS0270539
• wikiData: Q75068878