(3,15-Dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-11-yl) 2-methylprop-2-enoate

Details

• Internal ID: d401c036-3642-4257-84bd-f368dd212dd2
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-11-yl) 2-methylprop-2-enoate
• SMILES (Canonical): CC1=COC2=C1C3C4(C(C2)CCC(C4CO3)OC(=O)C(=C)C)C
• SMILES (Isomeric): CC1=COC2=C1C3C4(C(C2)CCC(C4CO3)OC(=O)C(=C)C)C
• InChI: InChI=1S/C19H24O4/c1-10(2)18(20)23-14-6-5-12-7-15-16(11(3)8-21-15)17-19(12,4)13(14)9-22-17/h8,12-14,17H,1,5-7,9H2,2-4H3
• InChI Key: NZYXRHCGOATSTN-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): 48.70 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.74
• 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	+	0.9956	99.56%
Caco-2	+	0.8297	82.97%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7604	76.04%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.8714	87.14%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8356	83.56%
P-glycoprotein inhibitior	-	0.6357	63.57%
P-glycoprotein substrate	-	0.6071	60.71%
CYP3A4 substrate	+	0.6744	67.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.6041	60.41%
CYP2C9 inhibition	-	0.6454	64.54%
CYP2C19 inhibition	+	0.5485	54.85%
CYP2D6 inhibition	-	0.8563	85.63%
CYP1A2 inhibition	+	0.5264	52.64%
CYP2C8 inhibition	+	0.6100	61.00%
CYP inhibitory promiscuity	-	0.5662	56.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6121	61.21%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9308	93.08%
Skin irritation	-	0.7520	75.20%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8271	82.71%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.7198	71.98%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6967	69.67%
Acute Oral Toxicity (c)	III	0.4763	47.63%
Estrogen receptor binding	+	0.7169	71.69%
Androgen receptor binding	+	0.5899	58.99%
Thyroid receptor binding	+	0.5908	59.08%
Glucocorticoid receptor binding	+	0.6842	68.42%
Aromatase binding	+	0.5901	59.01%
PPAR gamma	+	0.7748	77.48%
Honey bee toxicity	-	0.6725	67.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9967	99.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.80%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.58%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	87.14%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.18%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.95%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.52%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.34%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.20%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.44%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.31%	100.00%

Plants that contains it

• Othonna lasiocarpa

Cross-Links

• PubChem: 163084220
• LOTUS: LTS0233085
• wikiData: Q105188520