[(1R,2S,5R,6R,10S,13R,14S,16S)-13-acetyloxy-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 51657cf9-8b10-4a3c-a20c-d8384da99bf8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1R,2S,5R,6R,10S,13R,14S,16S)-13-acetyloxy-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C36H44O12/c1-10-18(2)29(40)47-32-33(5,6)27(26(30(41)43-9)45-19(3)37)35(8)23-11-13-34(7)24(15-25(39)46-28(34)21-12-14-44-17-21)22(23)16-36(32,31(35)42)48-20(4)38/h10,12,14,16-17,23-24,26-28,32H,11,13,15H2,1-9H3/b18-10+/t23-,24-,26+,27-,28-,32-,34+,35+,36-/m0/s1
• InChI Key: IOGOTIWRMHPULZ-ODOBXWDSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₁₂
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.28327683 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 12
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	-	0.8064	80.64%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8229	82.29%
OATP2B1 inhibitior	-	0.5701	57.01%
OATP1B1 inhibitior	-	0.4174	41.74%
OATP1B3 inhibitior	+	0.8914	89.14%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9900	99.00%
P-glycoprotein inhibitior	+	0.8899	88.99%
P-glycoprotein substrate	+	0.6796	67.96%
CYP3A4 substrate	+	0.7237	72.37%
CYP2C9 substrate	-	0.8169	81.69%
CYP2D6 substrate	-	0.8890	88.90%
CYP3A4 inhibition	+	0.8276	82.76%
CYP2C9 inhibition	-	0.8296	82.96%
CYP2C19 inhibition	-	0.8135	81.35%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.8037	80.37%
CYP2C8 inhibition	+	0.7003	70.03%
CYP inhibitory promiscuity	-	0.7445	74.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4498	44.98%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8832	88.32%
Skin irritation	-	0.6706	67.06%
Skin corrosion	-	0.9180	91.80%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6601	66.01%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.8431	84.31%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5839	58.39%
Acute Oral Toxicity (c)	I	0.5297	52.97%
Estrogen receptor binding	+	0.8155	81.55%
Androgen receptor binding	+	0.7504	75.04%
Thyroid receptor binding	+	0.6269	62.69%
Glucocorticoid receptor binding	+	0.8117	81.17%
Aromatase binding	+	0.6364	63.64%
PPAR gamma	+	0.7869	78.69%
Honey bee toxicity	-	0.6387	63.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	98.85%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.48%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.71%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.61%	89.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	91.17%	91.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.17%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.71%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.40%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.78%	92.88%
CHEMBL2581	P07339	Cathepsin D	87.70%	98.95%
CHEMBL3524	P56524	Histone deacetylase 4	87.11%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.70%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.52%	95.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.32%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.23%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.47%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.24%	89.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.15%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.72%	93.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.71%	94.00%
CHEMBL5028	O14672	ADAM10	82.24%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.24%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.18%	94.80%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.57%	92.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.48%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.39%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.33%	97.14%

Plants that contains it

• Swietenia aubrevilleana

Cross-Links

• PubChem: 21672226
• LOTUS: LTS0276404
• wikiData: Q105116641