CID 163017400

Details

• Internal ID: 5ba47039-5ee5-4fdb-9a75-eee6241e4562
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• InChI: InChI=1S/C39H54O4/c1-27(16-12-17-29(3)20-21-35-37(5,6)23-22-36(41)39(35,9)42)14-10-11-15-28(2)18-13-19-30(4)33-25-32-34(43-33)24-31(40)26-38(32,7)8/h10-20,25,31,33-34,36,40-42H,22-24,26H2,1-9H3/b11-10+,16-12+,18-13+,27-14+,28-15+,29-17+,30-19+/t21?,31-,33-,34-,36+,39+/m1/s1
• InChI Key: PVEQEACTAZYHGN-XWEYLWSRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₄O₄
• Molecular Weight: 586.80 g/mol
• Exact Mass: 586.40221020 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 8.33
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	-	0.8335	83.35%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6395	63.95%
OATP2B1 inhibitior	+	0.7167	71.67%
OATP1B1 inhibitior	+	0.8354	83.54%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6571	65.71%
BSEP inhibitior	+	0.9938	99.38%
P-glycoprotein inhibitior	+	0.7653	76.53%
P-glycoprotein substrate	+	0.5209	52.09%
CYP3A4 substrate	+	0.6918	69.18%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7952	79.52%
CYP3A4 inhibition	-	0.8634	86.34%
CYP2C9 inhibition	-	0.8115	81.15%
CYP2C19 inhibition	-	0.7679	76.79%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.7000	70.00%
CYP2C8 inhibition	+	0.6344	63.44%
CYP inhibitory promiscuity	-	0.8401	84.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4798	47.98%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9182	91.82%
Skin irritation	+	0.5154	51.54%
Skin corrosion	-	0.9031	90.31%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8569	85.69%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6551	65.51%
skin sensitisation	-	0.7532	75.32%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5380	53.80%
Acute Oral Toxicity (c)	I	0.4006	40.06%
Estrogen receptor binding	+	0.8103	81.03%
Androgen receptor binding	+	0.6441	64.41%
Thyroid receptor binding	+	0.6949	69.49%
Glucocorticoid receptor binding	+	0.7790	77.90%
Aromatase binding	+	0.5439	54.39%
PPAR gamma	+	0.7390	73.90%
Honey bee toxicity	-	0.8358	83.58%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9563	95.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.66%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	93.01%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.83%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.39%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.80%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	83.12%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.96%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.95%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.82%	97.21%
CHEMBL2004	P48443	Retinoid X receptor gamma	80.82%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%
CHEMBL1870	P28702	Retinoid X receptor beta	80.04%	95.00%

Plants that contains it

• Rosa villosa

Cross-Links

• PubChem: 163017400
• LOTUS: LTS0115030
• wikiData: Q105215422