(4E,6E,10E,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one

Details

• Internal ID: 0d10877c-3445-4b04-8c0b-960cb4784466
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4E,6E,10E,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
• InChI: InChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h7-9,13-14,19H,5-6,10-12H2,1-4H3/b15-8+,16-7+,17-9+/t19-/m0/s1
• InChI Key: XDUVONDMAVELQY-HKTIHUPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 5.28
• H-Bond Acceptor: 2
• 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	+	0.9974	99.74%
Caco-2	+	0.9063	90.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4346	43.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9386	93.86%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7370	73.70%
P-glycoprotein inhibitior	-	0.5585	55.85%
P-glycoprotein substrate	-	0.9316	93.16%
CYP3A4 substrate	-	0.5055	50.55%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.8630	86.30%
CYP2C9 inhibition	-	0.8715	87.15%
CYP2C19 inhibition	-	0.5357	53.57%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	+	0.5454	54.54%
CYP2C8 inhibition	-	0.9008	90.08%
CYP inhibitory promiscuity	-	0.9009	90.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5859	58.59%
Eye corrosion	-	0.8809	88.09%
Eye irritation	-	0.9093	90.93%
Skin irritation	-	0.5201	52.01%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7637	76.37%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5319	53.19%
skin sensitisation	+	0.5768	57.68%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5590	55.90%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6935	69.35%
Acute Oral Toxicity (c)	III	0.7105	71.05%
Estrogen receptor binding	-	0.7879	78.79%
Androgen receptor binding	-	0.5868	58.68%
Thyroid receptor binding	-	0.4887	48.87%
Glucocorticoid receptor binding	+	0.6358	63.58%
Aromatase binding	-	0.5998	59.98%
PPAR gamma	+	0.5784	57.84%
Honey bee toxicity	-	0.7569	75.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9607	96.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.07%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	89.45%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.27%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.21%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.68%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.82%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.95%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.41%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.14%	86.33%

Plants that contains it

• Croton gratissimus

Cross-Links

• PubChem: 163195490
• LOTUS: LTS0168194
• wikiData: Q105326078