CID 14314524

Details

• Internal ID: 52409e1b-5a07-4d99-b87b-8b2026b208af
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• SMILES (Canonical): CC1C2(CC(OC2OC(=O)C)C3=COC=C3)C4CCCC5(C46COC1(C6O)O)CO5
• SMILES (Isomeric): CC1C2(CC(OC2OC(=O)C)C3=COC=C3)C4CCCC5(C46COC1(C6O)O)CO5
• InChI: InChI=1S/C22H28O8/c1-12-20(8-15(14-5-7-26-9-14)30-18(20)29-13(2)23)16-4-3-6-19(10-27-19)21(16)11-28-22(12,25)17(21)24/h5,7,9,12,15-18,24-25H,3-4,6,8,10-11H2,1-2H3
• InChI Key: JBBMKWDJUCWSCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₈
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.17841785 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 8
• 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	+	0.9214	92.14%
Caco-2	-	0.7525	75.25%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8331	83.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7416	74.16%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8537	85.37%
BSEP inhibitior	+	0.8274	82.74%
P-glycoprotein inhibitior	-	0.6398	63.98%
P-glycoprotein substrate	-	0.5976	59.76%
CYP3A4 substrate	+	0.6731	67.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8480	84.80%
CYP3A4 inhibition	-	0.7799	77.99%
CYP2C9 inhibition	-	0.7659	76.59%
CYP2C19 inhibition	-	0.6422	64.22%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.8436	84.36%
CYP2C8 inhibition	+	0.5355	53.55%
CYP inhibitory promiscuity	-	0.9157	91.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5581	55.81%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9661	96.61%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7456	74.56%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8786	87.86%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6775	67.75%
Acute Oral Toxicity (c)	I	0.3432	34.32%
Estrogen receptor binding	+	0.8870	88.70%
Androgen receptor binding	+	0.7233	72.33%
Thyroid receptor binding	-	0.5084	50.84%
Glucocorticoid receptor binding	+	0.7964	79.64%
Aromatase binding	+	0.8016	80.16%
PPAR gamma	+	0.6604	66.04%
Honey bee toxicity	-	0.8548	85.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5050	50.50%
Fish aquatic toxicity	+	0.9790	97.90%

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	98.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.18%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.43%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.13%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.83%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.45%	94.00%

Plants that contains it

• Teucrium vincentinum

Cross-Links

• PubChem: 14314524
• LOTUS: LTS0062914
• wikiData: Q105124201