Pd-C-II

Details

• Internal ID: ecd7f829-3875-4372-bd04-bccbeb4e84ac
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
• IUPAC Name: [(3R,4R)-3-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CC(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)O)C
• SMILES (Isomeric): CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)O)C
• InChI: InChI=1S/C19H20O6/c1-10(2)7-16(21)24-17-12-8-11-5-6-15(20)23-13(11)9-14(12)25-19(3,4)18(17)22/h5-9,17-18,22H,1-4H3/t17-,18-/m1/s1
• InChI Key: ZXBLITQYGGJILQ-QZTJIDSGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	+	0.6770	67.70%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7681	76.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9097	90.97%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6661	66.61%
P-glycoprotein inhibitior	+	0.6205	62.05%
P-glycoprotein substrate	-	0.6448	64.48%
CYP3A4 substrate	+	0.5976	59.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.6050	60.50%
CYP2C9 inhibition	-	0.6223	62.23%
CYP2C19 inhibition	+	0.5765	57.65%
CYP2D6 inhibition	-	0.8845	88.45%
CYP1A2 inhibition	-	0.7732	77.32%
CYP2C8 inhibition	+	0.5707	57.07%
CYP inhibitory promiscuity	-	0.5680	56.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5004	50.04%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9026	90.26%
Skin irritation	-	0.7210	72.10%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6846	68.46%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.7170	71.70%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5739	57.39%
Acute Oral Toxicity (c)	III	0.7355	73.55%
Estrogen receptor binding	+	0.7510	75.10%
Androgen receptor binding	+	0.6216	62.16%
Thyroid receptor binding	+	0.5349	53.49%
Glucocorticoid receptor binding	+	0.7702	77.02%
Aromatase binding	+	0.6971	69.71%
PPAR gamma	+	0.6303	63.03%
Honey bee toxicity	-	0.6801	68.01%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	98.80%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.97%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.99%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.72%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.66%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.69%	85.30%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.64%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.13%	95.56%

Plants that contains it

• Angelica decursiva

Cross-Links

• PubChem: 122169320
• LOTUS: LTS0022574
• wikiData: Q104397564