(2,6-Dihydroxy-7,10,11-trimethyl-4,14-dioxatetracyclo[7.4.1.02,11.05,10]tetradec-7-en-12-yl) but-2-enoate

Details

• Internal ID: c1740aca-1abe-4e3d-85c0-10b0ed1f1552
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (2,6-dihydroxy-7,10,11-trimethyl-4,14-dioxatetracyclo[7.4.1.02,11.05,10]tetradec-7-en-12-yl) but-2-enoate
• SMILES (Canonical): CC=CC(=O)OC1CC2C3(C1(C4(C(O2)C=C(C(C4OC3)O)C)C)C)O
• SMILES (Isomeric): CC=CC(=O)OC1CC2C3(C1(C4(C(O2)C=C(C(C4OC3)O)C)C)C)O
• InChI: InChI=1S/C19H26O6/c1-5-6-14(20)25-12-8-13-19(22)9-23-16-15(21)10(2)7-11(24-13)17(16,3)18(12,19)4/h5-7,11-13,15-16,21-22H,8-9H2,1-4H3
• InChI Key: XUBZUEDJAOOHAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	-	0.5171	51.71%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7442	74.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6345	63.45%
P-glycoprotein inhibitior	-	0.7745	77.45%
P-glycoprotein substrate	-	0.6254	62.54%
CYP3A4 substrate	+	0.6583	65.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8978	89.78%
CYP3A4 inhibition	-	0.9167	91.67%
CYP2C9 inhibition	-	0.9132	91.32%
CYP2C19 inhibition	-	0.8910	89.10%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8237	82.37%
CYP2C8 inhibition	-	0.5609	56.09%
CYP inhibitory promiscuity	-	0.9335	93.35%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6259	62.59%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9810	98.10%
Skin irritation	-	0.5601	56.01%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6140	61.40%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	-	0.8475	84.75%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5764	57.64%
Acute Oral Toxicity (c)	I	0.5382	53.82%
Estrogen receptor binding	+	0.8563	85.63%
Androgen receptor binding	+	0.5955	59.55%
Thyroid receptor binding	+	0.5523	55.23%
Glucocorticoid receptor binding	+	0.7280	72.80%
Aromatase binding	+	0.6380	63.80%
PPAR gamma	+	0.5583	55.83%
Honey bee toxicity	-	0.7429	74.29%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9576	95.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.98%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.96%	96.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.77%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.33%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	81.29%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76373955
• LOTUS: LTS0001688
• wikiData: Q104201354