Dorsilurin A

Details

• Internal ID: 5cd92066-26e2-4966-8059-68ef7e79a737
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
• IUPAC Name: 2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
• InChI: InChI=1S/C30H34O6/c1-16(2)7-10-19-23(31)14-13-20(27(19)33)25-15-24(32)26-29(35)21(11-8-17(3)4)28(34)22(30(26)36-25)12-9-18(5)6/h7-9,13-15,31,33-35H,10-12H2,1-6H3
• InChI Key: VMALIMPRENWZRQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₆
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.23553880 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.81
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• LMPK12110907

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	-	0.7531	75.31%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7672	76.72%
OATP2B1 inhibitior	+	0.5764	57.64%
OATP1B1 inhibitior	+	0.8565	85.65%
OATP1B3 inhibitior	+	0.9021	90.21%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9218	92.18%
P-glycoprotein inhibitior	+	0.7733	77.33%
P-glycoprotein substrate	-	0.6981	69.81%
CYP3A4 substrate	+	0.5286	52.86%
CYP2C9 substrate	-	0.5755	57.55%
CYP2D6 substrate	-	0.8328	83.28%
CYP3A4 inhibition	-	0.6880	68.80%
CYP2C9 inhibition	+	0.8752	87.52%
CYP2C19 inhibition	+	0.9083	90.83%
CYP2D6 inhibition	-	0.7874	78.74%
CYP1A2 inhibition	+	0.8424	84.24%
CYP2C8 inhibition	-	0.6661	66.61%
CYP inhibitory promiscuity	+	0.9224	92.24%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7280	72.80%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.7235	72.35%
Skin irritation	-	0.7427	74.27%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	+	0.6036	60.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7987	79.87%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7530	75.30%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6143	61.43%
Acute Oral Toxicity (c)	III	0.6102	61.02%
Estrogen receptor binding	+	0.9117	91.17%
Androgen receptor binding	+	0.8450	84.50%
Thyroid receptor binding	+	0.6417	64.17%
Glucocorticoid receptor binding	+	0.8581	85.81%
Aromatase binding	+	0.7553	75.53%
PPAR gamma	+	0.8574	85.74%
Honey bee toxicity	-	0.8147	81.47%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	99.42%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.32%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.64%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.01%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	94.21%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.86%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.88%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.53%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.98%	99.15%
CHEMBL3194	P02766	Transthyretin	86.51%	90.71%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.19%	98.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.06%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.56%	97.21%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.06%	91.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.58%	90.71%

Plants that contains it

• Dorstenia psilurus

Cross-Links

• PubChem: 15391029
• LOTUS: LTS0191867
• wikiData: Q105288865