Phomophyllin J

Details

• Internal ID: a2c8be48-960f-4454-a688-a2400b1dd5d3
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: (1S)-6-(2-hydroxyethyl)-1-methoxy-2,2,5,7-tetramethyl-1,3-dihydroinden-4-ol
• InChI: InChI=1S/C16H24O3/c1-9-11(6-7-17)10(2)14(18)12-8-16(3,4)15(19-5)13(9)12/h15,17-18H,6-8H2,1-5H3/t15-/m1/s1
• InChI Key: OCWNKEZMOMOVTR-OAHLLOKOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9151	91.51%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7673	76.73%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.8056	80.56%
OATP1B3 inhibitior	+	0.8668	86.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9010	90.10%
P-glycoprotein inhibitior	-	0.7641	76.41%
P-glycoprotein substrate	-	0.8203	82.03%
CYP3A4 substrate	+	0.5911	59.11%
CYP2C9 substrate	-	0.5932	59.32%
CYP2D6 substrate	+	0.3608	36.08%
CYP3A4 inhibition	-	0.7137	71.37%
CYP2C9 inhibition	-	0.6387	63.87%
CYP2C19 inhibition	-	0.8175	81.75%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	+	0.8051	80.51%
CYP2C8 inhibition	-	0.5729	57.29%
CYP inhibitory promiscuity	-	0.7351	73.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5998	59.98%
Eye corrosion	-	0.9872	98.72%
Eye irritation	+	0.8133	81.33%
Skin irritation	-	0.6871	68.71%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5773	57.73%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7288	72.88%
skin sensitisation	-	0.7287	72.87%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6493	64.93%
Acute Oral Toxicity (c)	III	0.6727	67.27%
Estrogen receptor binding	+	0.6009	60.09%
Androgen receptor binding	+	0.5726	57.26%
Thyroid receptor binding	+	0.6496	64.96%
Glucocorticoid receptor binding	+	0.5699	56.99%
Aromatase binding	-	0.6462	64.62%
PPAR gamma	-	0.5431	54.31%
Honey bee toxicity	-	0.7958	79.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8112	81.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.55%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.19%	97.25%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.90%	91.79%
CHEMBL1937	Q92769	Histone deacetylase 2	87.41%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.84%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.74%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.66%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.65%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.00%	94.45%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.50%	91.03%
CHEMBL2996	Q05655	Protein kinase C delta	82.30%	97.79%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.20%	95.34%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.89%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.38%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589992
• LOTUS: LTS0166255
• wikiData: Q105189628