CID 137796545

Details

• Internal ID: 5842b791-2e6a-47b4-8460-ea0dddb2e882
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2=C(C(=O)C34C1(C(CCC3O4)C)C)OC=C2C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C2=C(C(=O)C34C1(C(CCC3O4)C)C)OC=C2C
• InChI: InChI=1S/C20H24O5/c1-6-10(2)18(22)24-17-14-11(3)9-23-15(14)16(21)20-13(25-20)8-7-12(4)19(17,20)5/h6,9,12-13,17H,7-8H2,1-5H3
• InChI Key: DYUUYSPIUJKIFD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 69.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (6,9,10-Trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) 2-methylbut-2-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7143	71.43%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6617	66.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.8832	88.32%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4516	45.16%
P-glycoprotein inhibitior	+	0.6121	61.21%
P-glycoprotein substrate	-	0.7655	76.55%
CYP3A4 substrate	+	0.6567	65.67%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.5594	55.94%
CYP2C9 inhibition	-	0.7641	76.41%
CYP2C19 inhibition	-	0.7044	70.44%
CYP2D6 inhibition	-	0.9020	90.20%
CYP1A2 inhibition	-	0.5055	50.55%
CYP2C8 inhibition	-	0.5724	57.24%
CYP inhibitory promiscuity	-	0.6384	63.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4424	44.24%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9469	94.69%
Skin irritation	-	0.6505	65.05%
Skin corrosion	-	0.8733	87.33%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7605	76.05%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.7351	73.51%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5996	59.96%
Acute Oral Toxicity (c)	III	0.3875	38.75%
Estrogen receptor binding	+	0.9067	90.67%
Androgen receptor binding	+	0.6684	66.84%
Thyroid receptor binding	+	0.6202	62.02%
Glucocorticoid receptor binding	+	0.7194	71.94%
Aromatase binding	+	0.7021	70.21%
PPAR gamma	+	0.8263	82.63%
Honey bee toxicity	-	0.6764	67.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9928	99.28%

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	98.08%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.71%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.19%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.68%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.27%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL1871	P10275	Androgen Receptor	83.94%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	82.52%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.22%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.07%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.36%	98.95%

Plants that contains it

• Ligularia cyathiceps
• Pittocaulon praecox
• Senecio conrathii

Cross-Links

• PubChem: 137796545
• LOTUS: LTS0010982
• wikiData: Q104991607