(9-Hydroxy-8-methyl-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-dien-11-yl) acetate

Details

• Internal ID: 8606ccde-b264-4230-93fc-5ddae18d3614
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (9-hydroxy-8-methyl-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-dien-11-yl) acetate
• InChI: InChI=1S/C17H18O7/c1-7-4-13-15(8(2)16(20)23-13)14-5-10(17(21)24-14)12(6-11(7)19)22-9(3)18/h4-5,11-15,19H,2,6H2,1,3H3
• InChI Key: NMYBZNPTESSBSK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₇
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.10525291 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.58
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	-	0.5323	53.23%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6314	63.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.8986	89.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7479	74.79%
P-glycoprotein inhibitior	-	0.6653	66.53%
P-glycoprotein substrate	-	0.7996	79.96%
CYP3A4 substrate	+	0.5687	56.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8977	89.77%
CYP3A4 inhibition	-	0.6635	66.35%
CYP2C9 inhibition	-	0.8828	88.28%
CYP2C19 inhibition	-	0.8949	89.49%
CYP2D6 inhibition	-	0.9336	93.36%
CYP1A2 inhibition	-	0.7142	71.42%
CYP2C8 inhibition	-	0.7938	79.38%
CYP inhibitory promiscuity	-	0.9357	93.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9125	91.25%
Carcinogenicity (trinary)	Non-required	0.4552	45.52%
Eye corrosion	-	0.9478	94.78%
Eye irritation	-	0.6838	68.38%
Skin irritation	-	0.5788	57.88%
Skin corrosion	-	0.8605	86.05%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7574	75.74%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7159	71.59%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5514	55.14%
Acute Oral Toxicity (c)	III	0.4058	40.58%
Estrogen receptor binding	+	0.7075	70.75%
Androgen receptor binding	-	0.6850	68.50%
Thyroid receptor binding	-	0.6349	63.49%
Glucocorticoid receptor binding	+	0.7434	74.34%
Aromatase binding	-	0.6420	64.20%
PPAR gamma	-	0.5332	53.32%
Honey bee toxicity	-	0.7078	70.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9269	92.69%

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	92.19%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.22%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.44%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.90%	98.95%

Plants that contains it

• Mikania ypacarayensis

Cross-Links

• PubChem: 163079163
• LOTUS: LTS0000635
• wikiData: Q105182010