[(1R,2R,6S,7E,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-dien-11-yl] acetate

Details

• Internal ID: 24698ef3-6567-444f-bd3d-940e241572d0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,6S,7E,11S)-8-(hydroxymethyl)-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/c1-8-15-13(23-16(8)20)5-10(7-18)3-4-12(22-9(2)19)11-6-14(15)24-17(11)21/h5-6,12-15,18H,1,3-4,7H2,2H3/b10-5+/t12-,13-,14+,15+/m0/s1
• InChI Key: QLTUJMOWHRDFPP-YUQOXCPJSA-N
• Popularity: 2 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: 0.10
• Atomic LogP (AlogP): 0.58
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	-	0.6023	60.23%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8385	83.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.7812	78.12%
OCT2 inhibitior	-	0.6820	68.20%
BSEP inhibitior	-	0.6989	69.89%
P-glycoprotein inhibitior	-	0.7620	76.20%
P-glycoprotein substrate	-	0.7633	76.33%
CYP3A4 substrate	+	0.5781	57.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9021	90.21%
CYP3A4 inhibition	-	0.7695	76.95%
CYP2C9 inhibition	-	0.7828	78.28%
CYP2C19 inhibition	-	0.8338	83.38%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.6066	60.66%
CYP2C8 inhibition	-	0.7065	70.65%
CYP inhibitory promiscuity	-	0.8343	83.43%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.5238	52.38%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.7528	75.28%
Skin irritation	-	0.6465	64.65%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5262	52.62%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5766	57.66%
skin sensitisation	-	0.8415	84.15%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5578	55.78%
Acute Oral Toxicity (c)	III	0.5312	53.12%
Estrogen receptor binding	+	0.7041	70.41%
Androgen receptor binding	-	0.5831	58.31%
Thyroid receptor binding	-	0.7270	72.70%
Glucocorticoid receptor binding	+	0.6971	69.71%
Aromatase binding	-	0.6550	65.50%
PPAR gamma	-	0.6479	64.79%
Honey bee toxicity	-	0.8403	84.03%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8884	88.84%

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	96.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.15%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.55%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.36%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.72%	100.00%

Plants that contains it

• Melampodium leucanthum

Cross-Links

• PubChem: 163055943
• LOTUS: LTS0236574
• wikiData: Q105223784