Dorsilurin C

Details

• Internal ID: ee9b1961-3e51-42fc-ab59-8e64fcc81b81
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
• IUPAC Name: 2-(2,2-dimethylchromen-7-yl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
• InChI: InChI=1S/C30H32O6/c1-16(2)7-11-20-24(31)21(12-8-17(3)4)29-23(25(20)32)26(33)27(34)28(35-29)19-10-9-18-13-14-30(5,6)36-22(18)15-19/h7-10,13-15,31-32,34H,11-12H2,1-6H3
• InChI Key: GKELGBDDLUFHJZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₆
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.21988874 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.78
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• RefChem:135668
• 2-(2,2-dimethylchromen-7-yl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
• 254101-15-0
• CHEMBL455687
• LMPK12111651

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	-	0.7381	73.81%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6818	68.18%
OATP2B1 inhibitior	-	0.7070	70.70%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.9147	91.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9744	97.44%
P-glycoprotein inhibitior	+	0.8928	89.28%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6295	62.95%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.8457	84.57%
CYP2C9 inhibition	+	0.8316	83.16%
CYP2C19 inhibition	+	0.8376	83.76%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	-	0.7426	74.26%
CYP2C8 inhibition	+	0.7642	76.42%
CYP inhibitory promiscuity	+	0.7786	77.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7050	70.50%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.7622	76.22%
Skin irritation	-	0.7379	73.79%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8892	88.92%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.6146	61.46%
skin sensitisation	-	0.7463	74.63%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6016	60.16%
Acute Oral Toxicity (c)	III	0.5760	57.60%
Estrogen receptor binding	+	0.9520	95.20%
Androgen receptor binding	+	0.7497	74.97%
Thyroid receptor binding	+	0.6897	68.97%
Glucocorticoid receptor binding	+	0.8506	85.06%
Aromatase binding	+	0.7892	78.92%
PPAR gamma	+	0.8777	87.77%
Honey bee toxicity	-	0.8246	82.46%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	99.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.40%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.73%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.50%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.32%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.59%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.07%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.67%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.65%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.87%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.66%	97.28%

Plants that contains it

• Dorstenia psilurus

Cross-Links

• PubChem: 15478904
• LOTUS: LTS0040833
• wikiData: Q104399954