Methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate

Details

• Internal ID: 932cb605-bf11-4b8c-b42a-40eb1cb00e42
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl 3-[12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)OC)C(=C)CO)C)C
• SMILES (Isomeric): CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)OC)C(=C)CO)C)C
• InChI: InChI=1S/C31H50O3/c1-21(2)9-8-10-22(3)24-13-15-29(6)26-12-11-25(23(4)19-32)30(16-14-27(33)34-7)20-31(26,30)18-17-28(24,29)5/h9,22,24-26,32H,4,8,10-20H2,1-3,5-7H3
• InChI Key: KURYSRIIUXRKKX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₃
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.37599545 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 7.49
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	-	0.5283	52.83%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6620	66.20%
OATP2B1 inhibitior	-	0.7102	71.02%
OATP1B1 inhibitior	+	0.7999	79.99%
OATP1B3 inhibitior	+	0.8401	84.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9676	96.76%
P-glycoprotein inhibitior	-	0.4399	43.99%
P-glycoprotein substrate	+	0.5244	52.44%
CYP3A4 substrate	+	0.6919	69.19%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.7531	75.31%
CYP2C9 inhibition	-	0.5678	56.78%
CYP2C19 inhibition	-	0.7020	70.20%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	-	0.7502	75.02%
CYP2C8 inhibition	-	0.5596	55.96%
CYP inhibitory promiscuity	-	0.6361	63.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8320	83.20%
Carcinogenicity (trinary)	Non-required	0.6431	64.31%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.9278	92.78%
Skin irritation	-	0.6881	68.81%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6727	67.27%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.7406	74.06%
skin sensitisation	-	0.6467	64.67%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6059	60.59%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4661	46.61%
Acute Oral Toxicity (c)	III	0.6973	69.73%
Estrogen receptor binding	+	0.7167	71.67%
Androgen receptor binding	+	0.7537	75.37%
Thyroid receptor binding	+	0.6057	60.57%
Glucocorticoid receptor binding	+	0.7811	78.11%
Aromatase binding	+	0.7597	75.97%
PPAR gamma	+	0.6236	62.36%
Honey bee toxicity	-	0.6991	69.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.60%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.74%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.85%	91.19%
CHEMBL233	P35372	Mu opioid receptor	91.66%	97.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.42%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.01%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.98%	96.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.87%	95.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.76%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.13%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.07%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.06%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.61%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.64%	91.03%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.41%	97.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.36%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.10%	93.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.62%	97.50%
CHEMBL237	P41145	Kappa opioid receptor	83.87%	98.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.58%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.02%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.47%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.35%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.92%	94.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.42%	90.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.31%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.50%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.48%	94.75%
CHEMBL1801	P00747	Plasminogen	80.46%	92.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.42%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.02%	100.00%

Plants that contains it

• Gardenia sootepensis

Cross-Links

• PubChem: 56674600
• LOTUS: LTS0115490
• wikiData: Q105146328