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

Details

• Internal ID: eccf11b9-d063-449a-b482-07718ef13b9f
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) 2-methylprop-2-enoate
• SMILES (Canonical): CC1CCC2C3(C1(C(C4=C(C3)OC=C4C)OC(=O)C(=C)C)C)O2
• SMILES (Isomeric): CC1CCC2C3(C1(C(C4=C(C3)OC=C4C)OC(=O)C(=C)C)C)O2
• InChI: InChI=1S/C19H24O4/c1-10(2)17(20)22-16-15-11(3)9-21-13(15)8-19-14(23-19)7-6-12(4)18(16,19)5/h9,12,14,16H,1,6-8H2,2-5H3
• InChI Key: HSTVCJDEHBJDRO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.88
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.7292	72.92%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6359	63.59%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.8609	86.09%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6996	69.96%
P-glycoprotein inhibitior	-	0.6919	69.19%
P-glycoprotein substrate	-	0.7250	72.50%
CYP3A4 substrate	+	0.6585	65.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8349	83.49%
CYP3A4 inhibition	-	0.5771	57.71%
CYP2C9 inhibition	-	0.7143	71.43%
CYP2C19 inhibition	-	0.5610	56.10%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	+	0.6635	66.35%
CYP2C8 inhibition	+	0.4534	45.34%
CYP inhibitory promiscuity	-	0.6941	69.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5759	57.59%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9069	90.69%
Skin irritation	-	0.6451	64.51%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6702	67.02%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.7358	73.58%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7668	76.68%
Acute Oral Toxicity (c)	III	0.3548	35.48%
Estrogen receptor binding	+	0.7237	72.37%
Androgen receptor binding	+	0.6106	61.06%
Thyroid receptor binding	+	0.5207	52.07%
Glucocorticoid receptor binding	+	0.6559	65.59%
Aromatase binding	+	0.6902	69.02%
PPAR gamma	+	0.8050	80.50%
Honey bee toxicity	-	0.7193	71.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.61%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.86%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.66%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.50%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.79%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.58%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.04%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.93%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.84%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	81.59%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162909543
• LOTUS: LTS0089676
• wikiData: Q105033262