(14-Hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate

Details

• Internal ID: fbf790d3-737d-41ab-b14e-bb8cf06f2b83
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate
• SMILES (Canonical): CCCC(=O)OC1(CCC2C(C(=O)OC3(CCC(C(=C)CC4C1C2C3O4)O)C)C)C
• SMILES (Isomeric): CCCC(=O)OC1(CCC2C(C(=O)OC3(CCC(C(=C)CC4C1C2C3O4)O)C)C)C
• InChI: InChI=1S/C24H36O6/c1-6-7-18(26)29-23(4)10-8-15-14(3)22(27)30-24(5)11-9-16(25)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,25H,2,6-12H2,1,3-5H3
• InChI Key: UCDUEWRTJNDUNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.25118886 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 6
• 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	+	0.9920	99.20%
Caco-2	-	0.5607	56.07%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6779	67.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8184	81.84%
OATP1B3 inhibitior	+	0.8423	84.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6873	68.73%
P-glycoprotein inhibitior	-	0.5216	52.16%
P-glycoprotein substrate	-	0.5080	50.80%
CYP3A4 substrate	+	0.6823	68.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	+	0.6865	68.65%
CYP2C9 inhibition	-	0.6452	64.52%
CYP2C19 inhibition	-	0.7259	72.59%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.7142	71.42%
CYP2C8 inhibition	-	0.5825	58.25%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5654	56.54%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9168	91.68%
Skin irritation	+	0.5681	56.81%
Skin corrosion	-	0.9029	90.29%
Ames mutagenesis	-	0.8124	81.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5501	55.01%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5418	54.18%
skin sensitisation	-	0.8336	83.36%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7089	70.89%
Acute Oral Toxicity (c)	III	0.3481	34.81%
Estrogen receptor binding	+	0.8437	84.37%
Androgen receptor binding	+	0.6716	67.16%
Thyroid receptor binding	+	0.6428	64.28%
Glucocorticoid receptor binding	+	0.8362	83.62%
Aromatase binding	+	0.6907	69.07%
PPAR gamma	+	0.5502	55.02%
Honey bee toxicity	-	0.8127	81.27%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	96.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.21%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.04%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	94.02%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	93.97%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.70%	94.80%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.14%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.38%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.83%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.68%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL1871	P10275	Androgen Receptor	85.73%	96.43%
CHEMBL255	P29275	Adenosine A2b receptor	85.17%	98.59%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.82%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	83.60%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.56%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.85%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.75%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.67%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.48%	97.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.22%	97.50%

Plants that contains it

• Myristica fragrans

Cross-Links

• PubChem: 78182715
• LOTUS: LTS0065021
• wikiData: Q105135003