Letenketal B

Details

• Internal ID: dba71b1a-45f4-4a41-9df3-6743dd6d9807
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2S,3S,3'R,4'R)-3,4',5-trimethylspiro[3,4-dihydrochromene-2,2'-oxolane]-3',7-diol
• InChI: InChI=1S/C15H20O4/c1-8-4-11(16)6-13-12(8)5-10(3)15(19-13)14(17)9(2)7-18-15/h4,6,9-10,14,16-17H,5,7H2,1-3H3/t9-,10+,14-,15+/m1/s1
• InChI Key: KBAIIFRRTYWFSO-MMDVMMEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9081	90.81%
Caco-2	+	0.7151	71.51%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6904	69.04%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.8703	87.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8043	80.43%
P-glycoprotein inhibitior	-	0.9183	91.83%
P-glycoprotein substrate	-	0.7673	76.73%
CYP3A4 substrate	+	0.5463	54.63%
CYP2C9 substrate	-	0.7637	76.37%
CYP2D6 substrate	-	0.6974	69.74%
CYP3A4 inhibition	-	0.8322	83.22%
CYP2C9 inhibition	-	0.6525	65.25%
CYP2C19 inhibition	-	0.6862	68.62%
CYP2D6 inhibition	-	0.9123	91.23%
CYP1A2 inhibition	+	0.6626	66.26%
CYP2C8 inhibition	-	0.6302	63.02%
CYP inhibitory promiscuity	-	0.7015	70.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5706	57.06%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8877	88.77%
Skin irritation	-	0.7394	73.94%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6453	64.53%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8462	84.62%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6026	60.26%
Acute Oral Toxicity (c)	III	0.4372	43.72%
Estrogen receptor binding	+	0.6296	62.96%
Androgen receptor binding	+	0.6939	69.39%
Thyroid receptor binding	+	0.6401	64.01%
Glucocorticoid receptor binding	+	0.6094	60.94%
Aromatase binding	-	0.5561	55.61%
PPAR gamma	+	0.7093	70.93%
Honey bee toxicity	-	0.8087	80.87%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	99.12%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.47%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.33%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.14%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.37%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.35%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.99%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.35%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.33%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.38%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682491
• LOTUS: LTS0092784
• wikiData: Q105138070