Schweinfurthin J

Details

• Internal ID: 790c07e9-bf8b-4ca7-860b-f579c254f48e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
• InChI: InChI=1S/C29H36O3/c1-21(2)7-5-8-22(3)9-6-10-23(4)11-18-27-28(31)19-25(20-29(27)32)13-12-24-14-16-26(30)17-15-24/h7,9,11-17,19-20,30-32H,5-6,8,10,18H2,1-4H3/b13-12+,22-9+,23-11+
• InChI Key: OQUSJSFJUXJRDA-RGNLDTJCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₃
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.26644501 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 7.94
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

• CHEMBL1086989

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	-	0.7400	74.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8056	80.56%
OATP2B1 inhibitior	-	0.5712	57.12%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9055	90.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9839	98.39%
P-glycoprotein inhibitior	+	0.8444	84.44%
P-glycoprotein substrate	-	0.8952	89.52%
CYP3A4 substrate	-	0.5416	54.16%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.6697	66.97%
CYP3A4 inhibition	+	0.6553	65.53%
CYP2C9 inhibition	+	0.7179	71.79%
CYP2C19 inhibition	+	0.7172	71.72%
CYP2D6 inhibition	-	0.7880	78.80%
CYP1A2 inhibition	+	0.7748	77.48%
CYP2C8 inhibition	+	0.4652	46.52%
CYP inhibitory promiscuity	+	0.8441	84.41%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8062	80.62%
Carcinogenicity (trinary)	Non-required	0.7142	71.42%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.8122	81.22%
Skin irritation	-	0.7766	77.66%
Skin corrosion	-	0.8192	81.92%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8018	80.18%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6643	66.43%
skin sensitisation	+	0.5205	52.05%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6536	65.36%
Acute Oral Toxicity (c)	III	0.6128	61.28%
Estrogen receptor binding	+	0.8167	81.67%
Androgen receptor binding	+	0.8955	89.55%
Thyroid receptor binding	+	0.6324	63.24%
Glucocorticoid receptor binding	+	0.7186	71.86%
Aromatase binding	+	0.6563	65.63%
PPAR gamma	+	0.8706	87.06%
Honey bee toxicity	-	0.8814	88.14%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.48%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.26%	92.08%
CHEMBL1951	P21397	Monoamine oxidase A	93.65%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	93.56%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.50%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.36%	96.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.01%	92.68%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.81%	94.45%
CHEMBL3194	P02766	Transthyretin	84.03%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.70%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.87%	95.56%

Plants that contains it

• Macaranga schweinfurthii

Cross-Links

• PubChem: 45378268
• LOTUS: LTS0175943
• wikiData: Q105197245