Dnnpmekefpxnqr-uhfffaoysa-

Details

• Internal ID: 27581681-e8b3-47ff-ad57-2f806bbf3027
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: 12,17-dimethyl-16-methylsulfanyl-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),5,8,15-pentaene-4,14-dione
• SMILES (Canonical): CC12CC3=C(C=CC4=C3OC(=O)C=C4)OC1(OC(=O)C=C2SC)C
• SMILES (Isomeric): CC12CC3=C(C=CC4=C3OC(=O)C=C4)OC1(OC(=O)C=C2SC)C
• InChI: InChI=1S/C18H16O5S/c1-17-9-11-12(6-4-10-5-7-14(19)21-16(10)11)22-18(17,2)23-15(20)8-13(17)24-3/h4-8H,9H2,1-3H3
• InChI Key: DNNPMEKEFPXNQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅S
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.07184478 g/mol
• Topological Polar Surface Area (TPSA): 87.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• InChI=1/C18H16O5S/c1-17-9-11-12(6-4-10-5-7-14(19)21-16(10)11)22-18(17,2)23-15(20)8-13(17)24-3/h4-8H,9H2,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.5774	57.74%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4758	47.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9172	91.72%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5507	55.07%
P-glycoprotein inhibitior	-	0.5269	52.69%
P-glycoprotein substrate	-	0.8047	80.47%
CYP3A4 substrate	+	0.5545	55.45%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8741	87.41%
CYP3A4 inhibition	-	0.5794	57.94%
CYP2C9 inhibition	-	0.7894	78.94%
CYP2C19 inhibition	-	0.6874	68.74%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	+	0.5663	56.63%
CYP2C8 inhibition	-	0.7010	70.10%
CYP inhibitory promiscuity	-	0.5505	55.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5356	53.56%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9704	97.04%
Skin irritation	-	0.7265	72.65%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4812	48.12%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.7913	79.13%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7912	79.12%
Acute Oral Toxicity (c)	III	0.4925	49.25%
Estrogen receptor binding	+	0.8320	83.20%
Androgen receptor binding	+	0.8141	81.41%
Thyroid receptor binding	+	0.6273	62.73%
Glucocorticoid receptor binding	+	0.7268	72.68%
Aromatase binding	+	0.7782	77.82%
PPAR gamma	+	0.7345	73.45%
Honey bee toxicity	-	0.8198	81.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	98.73%	92.51%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	98.64%	85.30%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.28%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	91.74%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.07%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	86.54%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.02%	94.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	84.99%	88.84%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.89%	91.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.09%	96.77%

Plants that contains it

• Seseli sessiliflorum

Cross-Links

• PubChem: 23269975
• LOTUS: LTS0174653
• wikiData: Q104985651