Applanatine A

Details

• Internal ID: 4e45a770-65c4-48d0-91a5-15f1e88371a6
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [(1S,2S)-1-methoxy-5-(2-methoxyethyl)-2,4,6-trimethyl-1,3-dihydroinden-2-yl]methanol
• InChI: InChI=1S/C17H26O3/c1-11-8-14-15(12(2)13(11)6-7-19-4)9-17(3,10-18)16(14)20-5/h8,16,18H,6-7,9-10H2,1-5H3/t16-,17-/m0/s1
• InChI Key: SLJLUCPQAQEAOL-IRXDYDNUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8318	83.18%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6087	60.87%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8700	87.00%
OATP1B3 inhibitior	+	0.9100	91.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6713	67.13%
P-glycoprotein inhibitior	-	0.8442	84.42%
P-glycoprotein substrate	-	0.7011	70.11%
CYP3A4 substrate	+	0.5974	59.74%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	+	0.3600	36.00%
CYP3A4 inhibition	-	0.8800	88.00%
CYP2C9 inhibition	-	0.7753	77.53%
CYP2C19 inhibition	-	0.7131	71.31%
CYP2D6 inhibition	-	0.9576	95.76%
CYP1A2 inhibition	-	0.6476	64.76%
CYP2C8 inhibition	+	0.4910	49.10%
CYP inhibitory promiscuity	-	0.9628	96.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8020	80.20%
Carcinogenicity (trinary)	Non-required	0.5809	58.09%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.6319	63.19%
Skin irritation	-	0.8245	82.45%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6894	68.94%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.7590	75.90%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7766	77.66%
Acute Oral Toxicity (c)	III	0.6081	60.81%
Estrogen receptor binding	+	0.6882	68.82%
Androgen receptor binding	+	0.5457	54.57%
Thyroid receptor binding	+	0.7333	73.33%
Glucocorticoid receptor binding	+	0.5771	57.71%
Aromatase binding	-	0.5918	59.18%
PPAR gamma	+	0.6696	66.96%
Honey bee toxicity	-	0.7950	79.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6651	66.51%

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	97.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.14%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.05%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.94%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.84%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.83%	86.33%
CHEMBL3820	P35557	Hexokinase type IV	83.46%	91.96%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.94%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.45%	91.07%
CHEMBL4208	P20618	Proteasome component C5	81.38%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46918391
• LOTUS: LTS0164531
• wikiData: Q77425210