Scrobiculin

Details

• Internal ID: 7738aa3e-5a96-4702-b751-afdd74388513
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
• InChI: InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(24)10-13(8-6-2)18(19(20)25)21(26)29-4/h9-11,23-25H,5-8H2,1-4H3
• InChI Key: CFXORXZRGPTGFD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₈
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.16276778 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

• CHEMBL3234666
• CHEBI:144300

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8194	81.94%
Caco-2	+	0.6966	69.66%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8308	83.08%
OATP2B1 inhibitior	-	0.7204	72.04%
OATP1B1 inhibitior	+	0.8522	85.22%
OATP1B3 inhibitior	-	0.2162	21.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6272	62.72%
P-glycoprotein inhibitior	+	0.6536	65.36%
P-glycoprotein substrate	-	0.7351	73.51%
CYP3A4 substrate	+	0.5165	51.65%
CYP2C9 substrate	-	0.6240	62.40%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.7896	78.96%
CYP2C9 inhibition	+	0.6415	64.15%
CYP2C19 inhibition	-	0.6218	62.18%
CYP2D6 inhibition	-	0.7898	78.98%
CYP1A2 inhibition	+	0.5556	55.56%
CYP2C8 inhibition	+	0.6474	64.74%
CYP inhibitory promiscuity	-	0.6382	63.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7676	76.76%
Carcinogenicity (trinary)	Non-required	0.7082	70.82%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.5100	51.00%
Skin irritation	-	0.8364	83.64%
Skin corrosion	-	0.8961	89.61%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7000	70.00%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8889	88.89%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5993	59.93%
Acute Oral Toxicity (c)	III	0.5407	54.07%
Estrogen receptor binding	+	0.8386	83.86%
Androgen receptor binding	+	0.5470	54.70%
Thyroid receptor binding	-	0.5144	51.44%
Glucocorticoid receptor binding	+	0.7393	73.93%
Aromatase binding	+	0.5530	55.30%
PPAR gamma	+	0.6704	67.04%
Honey bee toxicity	-	0.8710	87.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9903	99.03%

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	97.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.07%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.51%	95.17%
CHEMBL2581	P07339	Cathepsin D	92.38%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.28%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.35%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.64%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.12%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.53%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.53%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.26%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.87%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.88%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.70%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.04%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86302585
• LOTUS: LTS0009224
• wikiData: Q103817708