Applanatine C

Details

• Internal ID: 0254d7a8-e637-45b3-a451-b377674a05cb
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [3-methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-1,3-dihydroinden-5-yl]methanol
• InChI: InChI=1S/C17H26O3/c1-11-13(6-7-19-4)12(10-18)8-14-15(11)9-17(2,3)16(14)20-5/h8,16,18H,6-7,9-10H2,1-5H3
• InChI Key: HKDHXZLREQAIPY-UHFFFAOYSA-N
• Popularity: 1 reference 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: 2.40
• Atomic LogP (AlogP): 2.95
• 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	+	0.9900	99.00%
Caco-2	+	0.8353	83.53%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6922	69.22%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.8888	88.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6987	69.87%
P-glycoprotein inhibitior	-	0.8391	83.91%
P-glycoprotein substrate	-	0.7967	79.67%
CYP3A4 substrate	+	0.6445	64.45%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	+	0.3600	36.00%
CYP3A4 inhibition	-	0.6465	64.65%
CYP2C9 inhibition	-	0.7225	72.25%
CYP2C19 inhibition	-	0.6699	66.99%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.7737	77.37%
CYP2C8 inhibition	+	0.4437	44.37%
CYP inhibitory promiscuity	-	0.9138	91.38%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7820	78.20%
Carcinogenicity (trinary)	Non-required	0.6396	63.96%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.6670	66.70%
Skin irritation	-	0.7780	77.80%
Skin corrosion	-	0.9753	97.53%
Ames mutagenesis	+	0.5322	53.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.6128	61.28%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.7149	71.49%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7269	72.69%
Acute Oral Toxicity (c)	III	0.6215	62.15%
Estrogen receptor binding	+	0.5634	56.34%
Androgen receptor binding	+	0.5368	53.68%
Thyroid receptor binding	+	0.7132	71.32%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5919	59.19%
PPAR gamma	+	0.5973	59.73%
Honey bee toxicity	-	0.7536	75.36%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8837	88.37%

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	98.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.08%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.10%	92.62%
CHEMBL240	Q12809	HERG	84.60%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.31%	97.09%
CHEMBL2885	P07451	Carbonic anhydrase III	83.80%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.76%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.03%	92.68%
CHEMBL4208	P20618	Proteasome component C5	80.82%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	80.68%	93.31%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.29%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46918393
• LOTUS: LTS0072669
• wikiData: Q104167938