CID 15479005

Details

• Internal ID: 18599f2c-501c-4145-9907-19ead985c840
• Taxonomy: Organoheterocyclic compounds > Pyranodioxins
• InChI: InChI=1S/C19H28O8/c1-10-6-11(21)7-17(2,3)19(10)5-4-18(27-19)9-24-16-15(26-18)14(23)13(22)12(8-20)25-16/h6,12-16,20,22-23H,4-5,7-9H2,1-3H3/t12-,13-,14+,15-,16-,18-,19-/m0/s1
• InChI Key: NMDKNHOJRXLMGG-BECBKZTQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₈
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.17841785 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8010	80.10%
Caco-2	-	0.6238	62.38%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8339	83.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7759	77.59%
OATP1B3 inhibitior	+	0.8577	85.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7380	73.80%
P-glycoprotein inhibitior	-	0.7954	79.54%
P-glycoprotein substrate	-	0.7151	71.51%
CYP3A4 substrate	+	0.6338	63.38%
CYP2C9 substrate	-	0.7956	79.56%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	-	0.9527	95.27%
CYP2C9 inhibition	-	0.8930	89.30%
CYP2C19 inhibition	-	0.9097	90.97%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.9000	90.00%
CYP2C8 inhibition	-	0.8000	80.00%
CYP inhibitory promiscuity	-	0.9330	93.30%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5430	54.30%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9776	97.76%
Skin irritation	-	0.5428	54.28%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5692	56.92%
skin sensitisation	-	0.8920	89.20%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7345	73.45%
Acute Oral Toxicity (c)	III	0.6758	67.58%
Estrogen receptor binding	+	0.6216	62.16%
Androgen receptor binding	+	0.6853	68.53%
Thyroid receptor binding	+	0.5953	59.53%
Glucocorticoid receptor binding	+	0.5593	55.93%
Aromatase binding	+	0.7798	77.98%
PPAR gamma	+	0.6415	64.15%
Honey bee toxicity	-	0.8429	84.29%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9625	96.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	97.69%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.02%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.57%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.26%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.76%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.87%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.38%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.33%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	82.97%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.75%	93.04%
CHEMBL2996	Q05655	Protein kinase C delta	81.24%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.09%	99.23%

Plants that contains it

• Castela polyandra

Cross-Links

• PubChem: 15479005
• LOTUS: LTS0209455
• wikiData: Q105181706