[6,7-Dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-(2-methyloxiran-2-yl)-14-nona-1,3-dienyl-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate

Details

• Internal ID: 323a1b26-4bac-435b-996d-7c05175c9416
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
• IUPAC Name: [6,7-dihydroxy-8-(hydroxymethyl)-4-methyl-17-(3-methylbutanoyloxy)-16-(2-methyloxiran-2-yl)-14-nona-1,3-dienyl-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-18-yl]methyl 3-methylbutanoate
• InChI: InChI=1S/C40H56O13/c1-8-9-10-11-12-13-14-15-37-51-33-29-32-36(20-41,50-32)34(45)38(46)26(18-24(6)30(38)44)39(29,52-37)25(19-47-27(42)16-22(2)3)31(49-28(43)17-23(4)5)40(33,53-37)35(7)21-48-35/h12-15,18,22-23,25-26,29,31-34,41,45-46H,8-11,16-17,19-21H2,1-7H3
• InChI Key: XVYNJBXBKDCQQP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₁₃
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.37209184 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 13
• H-Bond Donor: 3
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9018	90.18%
Caco-2	-	0.8427	84.27%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7934	79.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7763	77.63%
OATP1B3 inhibitior	+	0.9195	91.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9751	97.51%
P-glycoprotein inhibitior	+	0.7776	77.76%
P-glycoprotein substrate	+	0.6910	69.10%
CYP3A4 substrate	+	0.7251	72.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8862	88.62%
CYP3A4 inhibition	-	0.5714	57.14%
CYP2C9 inhibition	-	0.6580	65.80%
CYP2C19 inhibition	-	0.7677	76.77%
CYP2D6 inhibition	-	0.9057	90.57%
CYP1A2 inhibition	-	0.7952	79.52%
CYP2C8 inhibition	+	0.7482	74.82%
CYP inhibitory promiscuity	-	0.7181	71.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9132	91.32%
Skin irritation	-	0.6831	68.31%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6710	67.10%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8608	86.08%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6674	66.74%
Acute Oral Toxicity (c)	III	0.5040	50.40%
Estrogen receptor binding	+	0.7661	76.61%
Androgen receptor binding	+	0.7557	75.57%
Thyroid receptor binding	+	0.5519	55.19%
Glucocorticoid receptor binding	+	0.6894	68.94%
Aromatase binding	+	0.6573	65.73%
PPAR gamma	+	0.7327	73.27%
Honey bee toxicity	-	0.7760	77.60%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5502	55.02%
Fish aquatic toxicity	+	0.9838	98.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	98.36%	97.79%
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.27%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.42%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.27%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.65%	96.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	91.84%	92.32%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.69%	96.90%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.47%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.23%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.01%	97.25%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.23%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.82%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.49%	98.75%
CHEMBL299	P17252	Protein kinase C alpha	88.42%	98.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.10%	96.77%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.92%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.41%	94.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.37%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.26%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	87.06%	90.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.80%	90.93%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.62%	85.94%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.42%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.83%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	85.14%	89.63%
CHEMBL1937	Q92769	Histone deacetylase 2	84.78%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	84.26%	91.19%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.30%	97.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.98%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	82.19%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.85%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.74%	82.69%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.72%	97.47%

Plants that contains it

• Maprounea africana

Cross-Links

• PubChem: 74030552
• LOTUS: LTS0152636
• wikiData: Q105343266