[5,16-Diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate

Details

• Internal ID: 038f7082-32b2-41e0-821d-007e17549f9e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [5,16-diacetyloxy-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2C(C(C(C1OC(=O)C)(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)O)C
• SMILES (Isomeric): CC(C)C(=O)OC1C2C(C(C(C1OC(=O)C)(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)O)C
• InChI: InChI=1S/C35H44O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14-15,20,22-23,25-29,40H,3,13H2,1-2,4-10H3
• InChI Key: GVHROXNZSLWMJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₄
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.27310607 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 14
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	-	0.8301	83.01%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7230	72.30%
OATP2B1 inhibitior	-	0.5719	57.19%
OATP1B1 inhibitior	-	0.3956	39.56%
OATP1B3 inhibitior	-	0.5646	56.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9468	94.68%
P-glycoprotein inhibitior	+	0.8308	83.08%
P-glycoprotein substrate	+	0.6957	69.57%
CYP3A4 substrate	+	0.7075	70.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	+	0.7550	75.50%
CYP2C9 inhibition	-	0.7958	79.58%
CYP2C19 inhibition	-	0.6920	69.20%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.9154	91.54%
CYP2C8 inhibition	+	0.7066	70.66%
CYP inhibitory promiscuity	-	0.6647	66.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4502	45.02%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8882	88.82%
Skin irritation	-	0.7234	72.34%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	+	0.6521	65.21%
skin sensitisation	-	0.7291	72.91%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6897	68.97%
Acute Oral Toxicity (c)	III	0.4882	48.82%
Estrogen receptor binding	+	0.7413	74.13%
Androgen receptor binding	+	0.7554	75.54%
Thyroid receptor binding	+	0.6387	63.87%
Glucocorticoid receptor binding	+	0.7402	74.02%
Aromatase binding	+	0.6629	66.29%
PPAR gamma	+	0.7620	76.20%
Honey bee toxicity	-	0.6187	61.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9830	98.30%

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	98.64%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.29%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.45%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.97%	92.62%
CHEMBL2581	P07339	Cathepsin D	87.39%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.65%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.34%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.64%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.02%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.26%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.42%	91.49%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.00%	97.28%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.91%	95.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.86%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.86%	94.80%
CHEMBL5028	O14672	ADAM10	80.40%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.40%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%

Plants that contains it

• Sandoricum koetjape

Cross-Links

• PubChem: 163027414
• LOTUS: LTS0209233
• wikiData: Q105021228