6-(5-Bromo-2,6,6-trimethyloxan-2-yl)-2-[7-hydroxy-7-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol

Details

• Internal ID: 0c987404-0fe2-4e90-9d05-3fc91f6e7994
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6-(5-bromo-2,6,6-trimethyloxan-2-yl)-2-[7-hydroxy-7-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylheptyl]-3-methyloxan-3-ol
• SMILES (Canonical): CC(CCCC1C(CCC(O1)C2(CCC(C(O2)(C)C)Br)C)(C)O)CCC(C3(CCC(O3)C(C)(C)O)C)O
• SMILES (Isomeric): CC(CCCC1C(CCC(O1)C2(CCC(C(O2)(C)C)Br)C)(C)O)CCC(C3(CCC(O3)C(C)(C)O)C)O
• InChI: InChI=1S/C30H55BrO6/c1-20(12-13-22(32)29(7)19-16-23(36-29)26(2,3)33)10-9-11-24-28(6,34)17-15-25(35-24)30(8)18-14-21(31)27(4,5)37-30/h20-25,32-34H,9-19H2,1-8H3
• InChI Key: QWXKUMIUBUIBJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₅BrO₆
• Molecular Weight: 591.70 g/mol
• Exact Mass: 590.31820 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 6.05
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9631	96.31%
Caco-2	-	0.7136	71.36%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7546	75.46%
OATP2B1 inhibitior	-	0.5645	56.45%
OATP1B1 inhibitior	+	0.8832	88.32%
OATP1B3 inhibitior	+	0.9021	90.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7345	73.45%
P-glycoprotein inhibitior	+	0.6273	62.73%
P-glycoprotein substrate	+	0.5750	57.50%
CYP3A4 substrate	+	0.7018	70.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7429	74.29%
CYP3A4 inhibition	-	0.7849	78.49%
CYP2C9 inhibition	-	0.7618	76.18%
CYP2C19 inhibition	-	0.8107	81.07%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.8938	89.38%
CYP2C8 inhibition	+	0.4708	47.08%
CYP inhibitory promiscuity	-	0.7194	71.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9248	92.48%
Carcinogenicity (trinary)	Non-required	0.5153	51.53%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9384	93.84%
Skin irritation	-	0.7069	70.69%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6466	64.66%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5585	55.85%
skin sensitisation	-	0.8075	80.75%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4621	46.21%
Acute Oral Toxicity (c)	III	0.4588	45.88%
Estrogen receptor binding	+	0.6487	64.87%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5359	53.59%
Glucocorticoid receptor binding	+	0.6652	66.52%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	+	0.5671	56.71%
Honey bee toxicity	-	0.8067	80.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9620	96.20%

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	98.80%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.00%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.58%	91.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.10%	98.05%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.05%	92.29%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.76%	92.88%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.76%	96.21%
CHEMBL2581	P07339	Cathepsin D	90.65%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.76%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.90%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.57%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.47%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.97%	96.43%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.74%	95.34%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.09%	89.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.01%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	84.93%	92.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.61%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.60%	97.14%
CHEMBL230	P35354	Cyclooxygenase-2	84.56%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.44%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.64%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.48%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.37%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.26%	98.33%
CHEMBL3401	O75469	Pregnane X receptor	83.02%	94.73%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	82.66%	93.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.62%	92.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.57%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.56%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.50%	96.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.76%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.67%	97.86%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.40%	85.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.20%	85.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.87%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.75%	82.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.62%	95.71%
CHEMBL4581	P52732	Kinesin-like protein 1	80.57%	93.18%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.19%	95.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837395
• LOTUS: LTS0234966
• wikiData: Q105229452