[2-Acetyloxy-4-chloro-3-hydroxy-3-methyl-6-[3-(2-methylbut-2-enoyloxy)-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)but-1-en-2-yl]cyclohexyl] 2-methylbut-2-enoate

Details

• Internal ID: 335eecf5-0996-46da-8db1-54a964cf96ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-acetyloxy-4-chloro-3-hydroxy-3-methyl-6-[3-(2-methylbut-2-enoyloxy)-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)but-1-en-2-yl]cyclohexyl] 2-methylbut-2-enoate
• InChI: InChI=1S/C30H45ClO9/c1-12-16(3)26(33)37-21(15-23-28(7,8)40-29(9,10)39-23)18(5)20-14-22(31)30(11,35)25(36-19(6)32)24(20)38-27(34)17(4)13-2/h12-13,20-25,35H,5,14-15H2,1-4,6-11H3
• InChI Key: JIHYOJNHWUMSKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₅ClO₉
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.2752107 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.93
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9816	98.16%
Caco-2	-	0.7674	76.74%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8121	81.21%
OATP2B1 inhibitior	-	0.7086	70.86%
OATP1B1 inhibitior	+	0.8503	85.03%
OATP1B3 inhibitior	-	0.2385	23.85%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9691	96.91%
P-glycoprotein inhibitior	+	0.8117	81.17%
P-glycoprotein substrate	-	0.5262	52.62%
CYP3A4 substrate	+	0.6797	67.97%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9095	90.95%
CYP3A4 inhibition	-	0.8445	84.45%
CYP2C9 inhibition	-	0.8119	81.19%
CYP2C19 inhibition	-	0.7121	71.21%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.8370	83.70%
CYP2C8 inhibition	+	0.5313	53.13%
CYP inhibitory promiscuity	-	0.8055	80.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7748	77.48%
Carcinogenicity (trinary)	Non-required	0.4282	42.82%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.6664	66.64%
Skin corrosion	-	0.8974	89.74%
Ames mutagenesis	+	0.5222	52.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	-	0.5609	56.09%
skin sensitisation	-	0.6600	66.00%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.5789	57.89%
Estrogen receptor binding	+	0.7623	76.23%
Androgen receptor binding	+	0.6290	62.90%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.8085	80.85%
Aromatase binding	+	0.7274	72.74%
PPAR gamma	+	0.7351	73.51%
Honey bee toxicity	-	0.5000	50.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5107	51.07%
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	97.72%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.57%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.23%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	94.67%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.46%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.79%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.52%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.21%	95.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.10%	92.29%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.93%	96.61%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.35%	82.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.28%	91.24%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.67%	99.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.15%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.04%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.95%	90.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.79%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.67%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.63%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.22%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.52%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.39%	89.00%

Plants that contains it

• Cremanthodium discoideum

Cross-Links

• PubChem: 73107901
• LOTUS: LTS0043465
• wikiData: Q105129078