(8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione

Details

• Internal ID: d4ab6a0a-5c0d-4c74-b5dc-5aceaf56a400
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione
• InChI: InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h6-7,10,12,17,19H,5,8-9,11H2,1-4H3/b13-6?,14-7+/t17-,19-/m1/s1
• InChI Key: XYKVOCNWMFQQKL-DQOITFDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.6187	61.87%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6829	68.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.9242	92.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9034	90.34%
P-glycoprotein inhibitior	-	0.5126	51.26%
P-glycoprotein substrate	-	0.8130	81.30%
CYP3A4 substrate	+	0.5353	53.53%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8995	89.95%
CYP3A4 inhibition	-	0.8448	84.48%
CYP2C9 inhibition	-	0.8637	86.37%
CYP2C19 inhibition	-	0.8589	85.89%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.6475	64.75%
CYP2C8 inhibition	-	0.8878	88.78%
CYP inhibitory promiscuity	-	0.9226	92.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9117	91.17%
Carcinogenicity (trinary)	Non-required	0.5979	59.79%
Eye corrosion	-	0.9532	95.32%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.5657	56.57%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4422	44.22%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.6198	61.98%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5370	53.70%
Acute Oral Toxicity (c)	III	0.5651	56.51%
Estrogen receptor binding	-	0.5683	56.83%
Androgen receptor binding	-	0.6830	68.30%
Thyroid receptor binding	-	0.6938	69.38%
Glucocorticoid receptor binding	+	0.6133	61.33%
Aromatase binding	-	0.6642	66.42%
PPAR gamma	+	0.7078	70.78%
Honey bee toxicity	-	0.7657	76.57%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9951	99.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.95%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	89.82%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.19%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	84.75%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.62%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.54%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.75%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.15%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162872321
• LOTUS: LTS0229200
• wikiData: Q105344532