Cineracipadesin C

Details

• Internal ID: 57cf01d8-2e8b-4c68-b677-b96272ad8210
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: methyl 2-[(1R,3S,5R,7S,8R,9S,12S,13S)-5-acetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-10,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
• InChI: InChI=1S/C29H36O10/c1-15-28-13-23(33)38-24(17-8-9-36-14-17)26(28,5)12-19(31)29(15,34)27(6)18(10-22(32)35-7)25(3,4)20(37-16(2)30)11-21(27)39-28/h8-9,14,18,20-21,24,34H,1,10-13H2,2-7H3/t18-,20+,21-,24-,26-,27+,28-,29-/m0/s1
• InChI Key: ASBTXKZKJYWTLW-DYOGWWOHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₀
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.23084734 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL560366

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	-	0.7682	76.82%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7485	74.85%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	-	0.5660	56.60%
OATP1B3 inhibitior	-	0.8310	83.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9514	95.14%
P-glycoprotein inhibitior	+	0.7929	79.29%
P-glycoprotein substrate	+	0.6372	63.72%
CYP3A4 substrate	+	0.6947	69.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8519	85.19%
CYP3A4 inhibition	+	0.7684	76.84%
CYP2C9 inhibition	-	0.6669	66.69%
CYP2C19 inhibition	-	0.6837	68.37%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.8331	83.31%
CYP2C8 inhibition	+	0.7598	75.98%
CYP inhibitory promiscuity	-	0.7002	70.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5415	54.15%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8660	86.60%
Skin irritation	-	0.6680	66.80%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7858	78.58%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6204	62.04%
skin sensitisation	-	0.8163	81.63%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.6516	65.16%
Estrogen receptor binding	+	0.7799	77.99%
Androgen receptor binding	+	0.7381	73.81%
Thyroid receptor binding	+	0.6343	63.43%
Glucocorticoid receptor binding	+	0.7984	79.84%
Aromatase binding	+	0.7662	76.62%
PPAR gamma	+	0.7326	73.26%
Honey bee toxicity	-	0.7348	73.48%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.59%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.94%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.37%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.88%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.26%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.11%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	84.00%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.94%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.16%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.73%	95.50%

Plants that contains it

• Cipadessa baccifera

Cross-Links

• PubChem: 42639820
• LOTUS: LTS0008832
• wikiData: Q104917730