CID 101678887

Details

• Internal ID: 5b855d8d-45ea-46a9-a0cd-7ca88c472d63
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• InChI: InChI=1S/C22H30O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-19,24-26H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,17+,18+,19+,20-,21+,22-/m1/s1
• InChI Key: MBQWDBKXNSBRQQ-BNOJVWAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₈
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.19406791 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9702	97.02%
Caco-2	-	0.7549	75.49%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8197	81.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8039	80.39%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8037	80.37%
BSEP inhibitior	-	0.6095	60.95%
P-glycoprotein inhibitior	-	0.7462	74.62%
P-glycoprotein substrate	+	0.5527	55.27%
CYP3A4 substrate	+	0.6565	65.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8395	83.95%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6851	68.51%
CYP2C19 inhibition	-	0.7148	71.48%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.8955	89.55%
CYP2C8 inhibition	+	0.5422	54.22%
CYP inhibitory promiscuity	-	0.8560	85.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5084	50.84%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9674	96.74%
Skin irritation	-	0.7002	70.02%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7786	77.86%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9122	91.22%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5849	58.49%
Acute Oral Toxicity (c)	I	0.5477	54.77%
Estrogen receptor binding	+	0.8792	87.92%
Androgen receptor binding	+	0.6714	67.14%
Thyroid receptor binding	+	0.5533	55.33%
Glucocorticoid receptor binding	+	0.8119	81.19%
Aromatase binding	+	0.7560	75.60%
PPAR gamma	+	0.5662	56.62%
Honey bee toxicity	-	0.8646	86.46%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9819	98.19%

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	98.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.22%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.16%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.61%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.24%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.02%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.38%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.24%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.43%	99.17%
CHEMBL5028	O14672	ADAM10	81.06%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.82%	94.73%

Plants that contains it

• Teucrium polium

Cross-Links

• PubChem: 101678887
• LOTUS: LTS0010179
• wikiData: Q105160918