CID 162980166

Details

• Internal ID: 1835ea57-02ce-4e2d-b4de-35ff4eb1cbfc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• InChI: InChI=1S/C22H26O8/c1-12-17(29-13(2)24)18(25)22(10-23)16(4-3-6-20(22)11-28-20)21(12)8-15(30-19(21)26)14-5-7-27-9-14/h5,7,9,12,15-17,23H,3-4,6,8,10-11H2,1-2H3
• InChI Key: PRXJLJDCUBFXSN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₈
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.16276778 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9387	93.87%
Caco-2	-	0.6364	63.64%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8480	84.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7532	75.32%
OATP1B3 inhibitior	+	0.9136	91.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6172	61.72%
P-glycoprotein inhibitior	-	0.4901	49.01%
P-glycoprotein substrate	-	0.5780	57.80%
CYP3A4 substrate	+	0.6665	66.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8393	83.93%
CYP3A4 inhibition	+	0.5455	54.55%
CYP2C9 inhibition	-	0.7265	72.65%
CYP2C19 inhibition	-	0.7526	75.26%
CYP2D6 inhibition	-	0.9444	94.44%
CYP1A2 inhibition	-	0.8928	89.28%
CYP2C8 inhibition	+	0.5291	52.91%
CYP inhibitory promiscuity	-	0.7790	77.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5206	52.06%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9727	97.27%
Skin irritation	-	0.7372	73.72%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7569	75.69%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6239	62.39%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.3343	33.43%
Estrogen receptor binding	+	0.8349	83.49%
Androgen receptor binding	+	0.6870	68.70%
Thyroid receptor binding	-	0.5582	55.82%
Glucocorticoid receptor binding	+	0.6985	69.85%
Aromatase binding	+	0.6916	69.16%
PPAR gamma	-	0.5406	54.06%
Honey bee toxicity	-	0.7706	77.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5050	50.50%
Fish aquatic toxicity	+	0.9630	96.30%

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	96.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.86%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.85%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.36%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.85%	94.80%
CHEMBL2581	P07339	Cathepsin D	84.48%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.06%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.86%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.45%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.14%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.74%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.09%	89.00%

Plants that contains it

• Teucrium polium

Cross-Links

• PubChem: 162980166
• LOTUS: LTS0186191
• wikiData: Q105213974