Cineracipadesin D

Details

• Internal ID: 8aebac28-f598-481d-b964-79e548d1a4e4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: methyl 2-[(1S,3S,5R,7S,8S,9R,10R,12S,13S)-5,10-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
• InChI: InChI=1S/C31H40O10/c1-16-26-20(38-17(2)32)13-29(6)27(19-9-10-37-15-19)40-25(35)14-31(16,29)41-23-12-22(39-18(3)33)28(4,5)21(30(23,26)7)11-24(34)36-8/h9-10,15,20-23,26-27H,1,11-14H2,2-8H3/t20-,21+,22-,23+,26-,27+,29+,30-,31+/m1/s1
• InChI Key: VYCLTUNEIJAHFU-VPJGEXDESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₀
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.26214747 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• CHEMBL538140

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	-	0.7502	75.02%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7393	73.93%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	-	0.5263	52.63%
OATP1B3 inhibitior	-	0.6106	61.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9719	97.19%
P-glycoprotein inhibitior	+	0.8625	86.25%
P-glycoprotein substrate	+	0.6651	66.51%
CYP3A4 substrate	+	0.7147	71.47%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	+	0.8247	82.47%
CYP2C9 inhibition	-	0.7270	72.70%
CYP2C19 inhibition	-	0.6441	64.41%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.8196	81.96%
CYP2C8 inhibition	+	0.7969	79.69%
CYP inhibitory promiscuity	-	0.5290	52.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5558	55.58%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8499	84.99%
Skin irritation	-	0.7217	72.17%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7367	73.67%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6032	60.32%
skin sensitisation	-	0.7535	75.35%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5917	59.17%
Acute Oral Toxicity (c)	I	0.3974	39.74%
Estrogen receptor binding	+	0.8250	82.50%
Androgen receptor binding	+	0.7241	72.41%
Thyroid receptor binding	+	0.6331	63.31%
Glucocorticoid receptor binding	+	0.8408	84.08%
Aromatase binding	+	0.7390	73.90%
PPAR gamma	+	0.7761	77.61%
Honey bee toxicity	-	0.6719	67.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7437	74.37%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.32%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.70%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.75%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.69%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	90.59%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.59%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.08%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.21%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.11%	95.89%
CHEMBL5028	O14672	ADAM10	80.56%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%

Plants that contains it

• Cipadessa baccifera

Cross-Links

• PubChem: 42639821
• LOTUS: LTS0268279
• wikiData: Q105298886