[(1S,3R,4R,5S,7S,8R,10R,11S,12S,13S,16S)-11,16-diacetyloxy-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-(2-methylpropanoyloxy)-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] pyridine-3-carboxylate

Details

• Internal ID: db27f597-5414-4f6e-b131-e8da15596ed4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(1S,3R,4R,5S,7S,8R,10R,11S,12S,13S,16S)-11,16-diacetyloxy-13-(furan-3-yl)-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-5-(2-methylpropanoyloxy)-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-4-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC(C)C(=O)OC1C(C2C(C(C1(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)OC(=O)C)C)OC(=O)C6=CN=CC=C6
• SMILES (Isomeric): CC(C)C(=O)O[C@@H]1[C@@H]([C@H]2[C@@]([C@H](C1(C)C)CC(=O)OC)(C(=O)[C@H]3[C@@H]([C@]4([C@@H](OC(=O)[C@H]([C@@]4(C3=C)O2)OC(=O)C)C5=COC=C5)C)OC(=O)C)C)OC(=O)C6=CN=CC=C6
• InChI: InChI=1S/C41H47NO15/c1-19(2)35(47)56-32-28(54-36(48)23-12-11-14-42-17-23)33-39(8,25(38(32,6)7)16-26(45)50-10)29(46)27-20(3)41(57-33)34(53-22(5)44)37(49)55-30(24-13-15-51-18-24)40(41,9)31(27)52-21(4)43/h11-15,17-19,25,27-28,30-34H,3,16H2,1-2,4-10H3/t25-,27-,28-,30-,31-,32+,33-,34+,39-,40+,41+/m0/s1
• InChI Key: PBFBPWRLOPVEPO-HAJDXFSWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₇NO₁₅
• Molecular Weight: 793.80 g/mol
• Exact Mass: 793.29456979 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 16
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.8446	84.46%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6679	66.79%
OATP2B1 inhibitior	+	0.5690	56.90%
OATP1B1 inhibitior	-	0.3250	32.50%
OATP1B3 inhibitior	+	0.8051	80.51%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9721	97.21%
P-glycoprotein inhibitior	+	0.8405	84.05%
P-glycoprotein substrate	+	0.7332	73.32%
CYP3A4 substrate	+	0.7202	72.02%
CYP2C9 substrate	-	0.6122	61.22%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	+	0.8851	88.51%
CYP2C9 inhibition	-	0.7502	75.02%
CYP2C19 inhibition	-	0.5590	55.90%
CYP2D6 inhibition	-	0.8815	88.15%
CYP1A2 inhibition	-	0.7024	70.24%
CYP2C8 inhibition	+	0.8475	84.75%
CYP inhibitory promiscuity	+	0.7011	70.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4432	44.32%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6840	68.40%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6093	60.93%
skin sensitisation	-	0.7670	76.70%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7018	70.18%
Acute Oral Toxicity (c)	III	0.5701	57.01%
Estrogen receptor binding	+	0.7729	77.29%
Androgen receptor binding	+	0.7599	75.99%
Thyroid receptor binding	+	0.6663	66.63%
Glucocorticoid receptor binding	+	0.7405	74.05%
Aromatase binding	+	0.6366	63.66%
PPAR gamma	+	0.7560	75.60%
Honey bee toxicity	-	0.6376	63.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9723	97.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.01%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	97.26%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.61%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.19%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	93.84%	97.79%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.00%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.48%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.58%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.46%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.01%	99.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.92%	98.75%
CHEMBL2581	P07339	Cathepsin D	89.54%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.06%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	87.01%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.79%	85.30%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.37%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	86.26%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.81%	89.34%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.08%	95.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.71%	92.88%
CHEMBL5028	O14672	ADAM10	84.62%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.61%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.84%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.52%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.00%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.91%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.64%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.21%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.70%	81.11%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.34%	95.71%

Plants that contains it

• Bergia capensis

Cross-Links

• PubChem: 163069607
• LOTUS: LTS0029448
• wikiData: Q105205134