[2-Acetyloxy-4-chloro-6-[5-chloro-6-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-3-hydroxy-3-methylcyclohexyl] 2-methylbut-2-enoate

Details

• Internal ID: ba0cc181-dbd7-43db-b313-005369a05d2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-acetyloxy-4-chloro-6-[5-chloro-6-hydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-3-hydroxy-3-methylcyclohexyl] 2-methylbut-2-enoate
• InChI: InChI=1S/C27H40Cl2O8/c1-10-14(3)24(31)36-19(13-20(28)26(7,8)33)16(5)18-12-21(29)27(9,34)23(35-17(6)30)22(18)37-25(32)15(4)11-2/h10-11,18-23,33-34H,5,12-13H2,1-4,6-9H3
• InChI Key: ROPABYFOKXHWBR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀Cl₂O₈
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.2100236 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9799	97.99%
Caco-2	-	0.7513	75.13%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9003	90.03%
OATP2B1 inhibitior	-	0.7159	71.59%
OATP1B1 inhibitior	+	0.8562	85.62%
OATP1B3 inhibitior	+	0.8803	88.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9663	96.63%
P-glycoprotein inhibitior	+	0.7529	75.29%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6739	67.39%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.9095	90.95%
CYP3A4 inhibition	-	0.9346	93.46%
CYP2C9 inhibition	-	0.8207	82.07%
CYP2C19 inhibition	-	0.7322	73.22%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.9194	91.94%
CYP2C8 inhibition	+	0.4505	45.05%
CYP inhibitory promiscuity	-	0.9327	93.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7529	75.29%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9105	91.05%
Skin irritation	-	0.6377	63.77%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.5178	51.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4222	42.22%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.7478	74.78%
skin sensitisation	+	0.4816	48.16%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6578	65.78%
Acute Oral Toxicity (c)	III	0.5851	58.51%
Estrogen receptor binding	+	0.7857	78.57%
Androgen receptor binding	+	0.5515	55.15%
Thyroid receptor binding	+	0.6556	65.56%
Glucocorticoid receptor binding	+	0.8188	81.88%
Aromatase binding	+	0.7223	72.23%
PPAR gamma	+	0.7071	70.71%
Honey bee toxicity	+	0.5533	55.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9971	99.71%

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	99.63%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.78%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.94%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.21%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.96%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.42%	95.69%
CHEMBL221	P23219	Cyclooxygenase-1	91.69%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	91.02%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.76%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.58%	92.29%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.79%	89.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.48%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.13%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.99%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.39%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.98%	91.07%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.76%	94.97%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.56%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.50%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.35%	96.90%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.31%	82.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.25%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	81.09%	97.79%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.83%	92.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.08%	91.03%

Plants that contains it

• Cremanthodium discoideum

Cross-Links

• PubChem: 73820899
• LOTUS: LTS0050622
• wikiData: Q105242373