[4-Hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl] acetate

Details

• Internal ID: ba4ce121-37c2-4d80-912b-3ec41f7c0814
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [4-hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl] acetate
• InChI: InChI=1S/C32H56O7/c1-22(2)12-10-18-29(6,35)26-16-20-31(8,38-26)25(34)14-15-28(37-24(5)33)32(9)21-17-27(39-32)30(7,36)19-11-13-23(3)4/h12-13,25-28,34-36H,10-11,14-21H2,1-9H3
• InChI Key: OWELNYSCYCAGMZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₆O₇
• Molecular Weight: 552.80 g/mol
• Exact Mass: 552.40260412 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.93
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9581	95.81%
Caco-2	-	0.7655	76.55%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6865	68.65%
OATP2B1 inhibitior	-	0.5706	57.06%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.8883	88.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7837	78.37%
P-glycoprotein inhibitior	+	0.7109	71.09%
P-glycoprotein substrate	-	0.7610	76.10%
CYP3A4 substrate	+	0.6491	64.91%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.7500	75.00%
CYP2C9 inhibition	-	0.6769	67.69%
CYP2C19 inhibition	-	0.7250	72.50%
CYP2D6 inhibition	-	0.9131	91.31%
CYP1A2 inhibition	-	0.7123	71.23%
CYP2C8 inhibition	-	0.7828	78.28%
CYP inhibitory promiscuity	-	0.7791	77.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.6053	60.53%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.9072	90.72%
Skin irritation	-	0.5948	59.48%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7230	72.30%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5843	58.43%
skin sensitisation	-	0.6483	64.83%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5841	58.41%
Acute Oral Toxicity (c)	III	0.5229	52.29%
Estrogen receptor binding	+	0.6854	68.54%
Androgen receptor binding	-	0.4892	48.92%
Thyroid receptor binding	-	0.4881	48.81%
Glucocorticoid receptor binding	+	0.6810	68.10%
Aromatase binding	+	0.6769	67.69%
PPAR gamma	+	0.5995	59.95%
Honey bee toxicity	-	0.6178	61.78%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9533	95.33%

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	97.93%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.95%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.46%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.13%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL233	P35372	Mu opioid receptor	90.18%	97.93%
CHEMBL340	P08684	Cytochrome P450 3A4	87.14%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.05%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.65%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.53%	98.75%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.91%	95.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.27%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.69%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.48%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.30%	96.77%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.11%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.10%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.01%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.92%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.60%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.53%	92.88%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.05%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.88%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.44%	89.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.71%	97.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.65%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.52%	82.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.42%	97.50%
CHEMBL237	P41145	Kappa opioid receptor	81.33%	98.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.23%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.22%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.13%	89.05%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.00%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.50%	96.90%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 73100923
• LOTUS: LTS0185912
• wikiData: Q105201955