(4,9,13-Trimethyl-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl) 2-methylbutanoate

Details

• Internal ID: 01697188-33d2-4307-8156-b0543dc09f38
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (4,9,13-trimethyl-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl) 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1CC2(C3(C1C(CC4C(C3)C(C(=O)O4)C)C)O2)C
• SMILES (Isomeric): CCC(C)C(=O)OC1CC2(C3(C1C(CC4C(C3)C(C(=O)O4)C)C)O2)C
• InChI: InChI=1S/C20H30O5/c1-6-10(2)17(21)24-15-9-19(5)20(25-19)8-13-12(4)18(22)23-14(13)7-11(3)16(15)20/h10-16H,6-9H2,1-5H3
• InChI Key: ZNGHAWGHVJXQJS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	+	0.6480	64.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5503	55.03%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8838	88.38%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6952	69.52%
P-glycoprotein inhibitior	-	0.6305	63.05%
P-glycoprotein substrate	-	0.5862	58.62%
CYP3A4 substrate	+	0.6470	64.70%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8515	85.15%
CYP3A4 inhibition	-	0.7111	71.11%
CYP2C9 inhibition	-	0.8259	82.59%
CYP2C19 inhibition	-	0.7704	77.04%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.8025	80.25%
CYP2C8 inhibition	-	0.7403	74.03%
CYP inhibitory promiscuity	-	0.9312	93.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6638	66.38%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.9169	91.69%
Skin irritation	-	0.6955	69.55%
Skin corrosion	-	0.8696	86.96%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4765	47.65%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.7556	75.56%
skin sensitisation	-	0.7902	79.02%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5689	56.89%
Acute Oral Toxicity (c)	III	0.4984	49.84%
Estrogen receptor binding	+	0.8399	83.99%
Androgen receptor binding	+	0.6959	69.59%
Thyroid receptor binding	+	0.6960	69.60%
Glucocorticoid receptor binding	+	0.7316	73.16%
Aromatase binding	+	0.6653	66.53%
PPAR gamma	+	0.6240	62.40%
Honey bee toxicity	-	0.7523	75.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9794	97.94%

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	99.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	93.67%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	91.40%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.75%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.72%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.01%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.42%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.32%	96.47%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	86.68%	98.03%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.23%	94.80%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.87%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.91%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.44%	89.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.82%	96.38%
CHEMBL5255	O00206	Toll-like receptor 4	81.61%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.40%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.30%	96.61%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.79%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	80.14%	90.17%

Plants that contains it

• Hymenoxys insignis
• Hymenoxys richardsonii

Cross-Links

• PubChem: 73834610
• LOTUS: LTS0146029
• wikiData: Q105380054