Cattienoid F

Details

• Internal ID: 0b3cae64-9cf8-4e46-ad95-f062b354a82c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: (9R,13R,16S,17R)-16-acetyl-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
• InChI: InChI=1S/C24H32O3/c1-15(25)18-11-13-24(5)20-8-7-19-16(6-9-21(26)27-22(19,2)3)14-17(20)10-12-23(18,24)4/h6,9,14,18-19H,7-8,10-13H2,1-5H3/t18-,19-,23-,24+/m1/s1
• InChI Key: KRGINONPUAFUGF-XUFREYRYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₃
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.23514488 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 5.32
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6837	68.37%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6920	69.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7839	78.39%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8685	86.85%
P-glycoprotein inhibitior	-	0.4427	44.27%
P-glycoprotein substrate	-	0.7115	71.15%
CYP3A4 substrate	+	0.6601	66.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8993	89.93%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.7967	79.67%
CYP2C19 inhibition	-	0.7884	78.84%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	+	0.5609	56.09%
CYP2C8 inhibition	+	0.5454	54.54%
CYP inhibitory promiscuity	-	0.8682	86.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5909	59.09%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9507	95.07%
Skin irritation	+	0.5751	57.51%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8988	89.88%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.5351	53.51%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7554	75.54%
Acute Oral Toxicity (c)	III	0.5943	59.43%
Estrogen receptor binding	+	0.7762	77.62%
Androgen receptor binding	+	0.7355	73.55%
Thyroid receptor binding	+	0.7192	71.92%
Glucocorticoid receptor binding	+	0.6934	69.34%
Aromatase binding	+	0.6770	67.70%
PPAR gamma	+	0.5875	58.75%
Honey bee toxicity	-	0.8749	87.49%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5824	58.24%
Fish aquatic toxicity	+	0.9972	99.72%

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	98.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.89%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.21%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.06%	91.38%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.73%	81.11%
CHEMBL1937	Q92769	Histone deacetylase 2	81.79%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.35%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720884
• LOTUS: LTS0007993
• wikiData: Q105144976