CID 163185447

Details

• Internal ID: 54b2c107-4855-4a57-897f-eaaf81916a21
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
• InChI: InChI=1S/C15H18O4/c1-8-9-2-4-14(6-17-14)10-3-5-15(7-18-15)11(10)12(9)19-13(8)16/h9-12H,1-7H2/t9-,10+,11-,12-,14?,15?/m0/s1
• InChI Key: ILBWNMZWIIFLQI-GULXMPTCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 51.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	+	0.7284	72.84%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6515	65.15%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8539	85.39%
P-glycoprotein inhibitior	-	0.9075	90.75%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	+	0.5688	56.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8161	81.61%
CYP3A4 inhibition	-	0.9264	92.64%
CYP2C9 inhibition	-	0.8829	88.29%
CYP2C19 inhibition	-	0.8079	80.79%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.6618	66.18%
CYP2C8 inhibition	-	0.7304	73.04%
CYP inhibitory promiscuity	-	0.9367	93.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9324	93.24%
Eye irritation	-	0.6780	67.80%
Skin irritation	-	0.7171	71.71%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6041	60.41%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.8161	81.61%
skin sensitisation	-	0.6928	69.28%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.8448	84.48%
Acute Oral Toxicity (c)	III	0.4756	47.56%
Estrogen receptor binding	+	0.8386	83.86%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	-	0.5188	51.88%
Glucocorticoid receptor binding	+	0.7865	78.65%
Aromatase binding	+	0.5369	53.69%
PPAR gamma	+	0.5657	56.57%
Honey bee toxicity	-	0.6020	60.20%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9270	92.70%

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	92.75%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.13%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.96%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.03%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.97%	99.18%
CHEMBL1937	Q92769	Histone deacetylase 2	80.30%	94.75%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.27%	88.84%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.01%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185447
• LOTUS: LTS0025716
• wikiData: Q105115082