[6-Acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methylbutanoyloxy)-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

Details

• Internal ID: 31c76dec-03c8-48e3-8c4b-fcf6c415f793
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methylbutanoyloxy)-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
• InChI: InChI=1S/C35H52O12/c1-10-13-14-15-16-17-24(37)44-28-26-25(21(6)27(28)45-31(39)20(5)12-3)29-35(42,34(9,41)32(40)46-29)23(43-30(38)19(4)11-2)18-33(26,8)47-22(7)36/h12,19,23,26-29,41-42H,10-11,13-18H2,1-9H3
• InChI Key: VSBPCMUSBFVBFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₂
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.34587709 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 12
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	-	0.8106	81.06%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7331	73.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8241	82.41%
OATP1B3 inhibitior	+	0.8700	87.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9740	97.40%
P-glycoprotein inhibitior	+	0.8255	82.55%
P-glycoprotein substrate	+	0.8978	89.78%
CYP3A4 substrate	+	0.6951	69.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9059	90.59%
CYP3A4 inhibition	+	0.7960	79.60%
CYP2C9 inhibition	+	0.8537	85.37%
CYP2C19 inhibition	+	0.8601	86.01%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	+	0.9106	91.06%
CYP2C8 inhibition	+	0.6260	62.60%
CYP inhibitory promiscuity	-	0.8693	86.93%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5505	55.05%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9094	90.94%
Skin irritation	+	0.5425	54.25%
Skin corrosion	-	0.9194	91.94%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5815	58.15%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8656	86.56%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5325	53.25%
Acute Oral Toxicity (c)	II	0.4100	41.00%
Estrogen receptor binding	+	0.7756	77.56%
Androgen receptor binding	+	0.7299	72.99%
Thyroid receptor binding	+	0.5328	53.28%
Glucocorticoid receptor binding	+	0.7986	79.86%
Aromatase binding	+	0.7426	74.26%
PPAR gamma	+	0.6893	68.93%
Honey bee toxicity	-	0.7556	75.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6875	68.75%
Fish aquatic toxicity	+	0.9925	99.25%

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	98.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.11%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	95.71%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	95.64%	98.03%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.54%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.90%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.56%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.14%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	92.41%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.25%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.20%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.72%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.33%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.06%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.68%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	87.53%	94.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.11%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.76%	91.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.57%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.17%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.86%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.88%	97.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.26%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.28%	82.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.03%	92.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.03%	90.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.44%	96.90%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.96%	80.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.77%	97.14%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.58%	85.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.37%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.15%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.12%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.98%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.92%	96.00%

Plants that contains it

• Thapsia villosa

Cross-Links

• PubChem: 73322628
• LOTUS: LTS0274656
• wikiData: Q105292110