Talumarin A

Details

• Internal ID: c1cfb3cf-c8f7-48de-b3ba-fb2cf0b21322
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 3-[(3R)-7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
• SMILES (Canonical): C1C(OC(=O)C2=C1C=CC(=C2O)O)CCC(=O)O
• SMILES (Isomeric): C1[C@H](OC(=O)C2=C1C=CC(=C2O)O)CCC(=O)O
• InChI: InChI=1S/C12H12O6/c13-8-3-1-6-5-7(2-4-9(14)15)18-12(17)10(6)11(8)16/h1,3,7,13,16H,2,4-5H2,(H,14,15)/t7-/m1/s1
• InChI Key: SZFCHNVMXFEWGQ-SSDOTTSWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₆
• Molecular Weight: 252.22 g/mol
• Exact Mass: 252.06338810 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 5
• 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	+	0.6458	64.58%
Caco-2	-	0.6871	68.71%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7527	75.27%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8611	86.11%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9295	92.95%
P-glycoprotein inhibitior	-	0.9721	97.21%
P-glycoprotein substrate	-	0.9143	91.43%
CYP3A4 substrate	-	0.5921	59.21%
CYP2C9 substrate	-	0.5982	59.82%
CYP2D6 substrate	-	0.8745	87.45%
CYP3A4 inhibition	-	0.8786	87.86%
CYP2C9 inhibition	-	0.7713	77.13%
CYP2C19 inhibition	-	0.7590	75.90%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.7784	77.84%
CYP2C8 inhibition	-	0.7915	79.15%
CYP inhibitory promiscuity	-	0.9821	98.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6508	65.08%
Eye corrosion	-	0.9870	98.70%
Eye irritation	+	0.8619	86.19%
Skin irritation	-	0.6801	68.01%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6799	67.99%
Micronuclear	-	0.5282	52.82%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7718	77.18%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8017	80.17%
Acute Oral Toxicity (c)	III	0.4258	42.58%
Estrogen receptor binding	+	0.7535	75.35%
Androgen receptor binding	+	0.6768	67.68%
Thyroid receptor binding	-	0.6115	61.15%
Glucocorticoid receptor binding	+	0.7105	71.05%
Aromatase binding	-	0.7331	73.31%
PPAR gamma	+	0.5813	58.13%
Honey bee toxicity	-	0.9638	96.38%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8641	86.41%

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	99.23%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.63%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.08%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.27%	99.15%
CHEMBL217	P14416	Dopamine D2 receptor	89.14%	95.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.16%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.65%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.69%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.61%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.49%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590530
• LOTUS: LTS0062495
• wikiData: Q105264090