Laburnetin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	fc8ff2f5-4514-4b4d-8cab-70b3eec729aa
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
IUPAC Name	5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical)	CC(=C)C(CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O
SMILES (Isomeric)	CC(=C)C(CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)O
InChI	InChI=1S/C20H18O6/c1-10(2)15(22)7-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)11-3-5-12(21)6-4-11/h3-6,8-9,15,21-24H,1,7H2,2H3
InChI Key	GGHDLVXWIPWSLS-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₁₈O₆
Molecular Weight	354.40 g/mol
Exact Mass	354.11033829 g/mol
Topological Polar Surface Area (TPSA)	107.00 Å²
XlogP	3.50
Atomic LogP (AlogP)	3.06
H-Bond Acceptor	6
H-Bond Donor	4
Rotatable Bonds	4

Synonyms

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HY-N7382

CS-0114196

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	-	0.6049	60.49%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6331	63.31%
OATP2B1 inhibitior	+	0.5751	57.51%
OATP1B1 inhibitior	+	0.9118	91.18%
OATP1B3 inhibitior	+	0.8957	89.57%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6602	66.02%
P-glycoprotein inhibitior	-	0.6858	68.58%
P-glycoprotein substrate	-	0.7759	77.59%
CYP3A4 substrate	+	0.5791	57.91%
CYP2C9 substrate	-	0.5826	58.26%
CYP2D6 substrate	-	0.8167	81.67%
CYP3A4 inhibition	+	0.5568	55.68%
CYP2C9 inhibition	+	0.5729	57.29%
CYP2C19 inhibition	+	0.6616	66.16%
CYP2D6 inhibition	-	0.8611	86.11%
CYP1A2 inhibition	+	0.6402	64.02%
CYP2C8 inhibition	+	0.6839	68.39%
CYP inhibitory promiscuity	+	0.8088	80.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6701	67.01%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.5411	54.11%
Skin irritation	-	0.6931	69.31%
Skin corrosion	-	0.9108	91.08%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4646	46.46%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.5304	53.04%
skin sensitisation	-	0.6933	69.33%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5982	59.82%
Acute Oral Toxicity (c)	III	0.4167	41.67%
Estrogen receptor binding	+	0.7672	76.72%
Androgen receptor binding	+	0.7775	77.75%
Thyroid receptor binding	+	0.6371	63.71%
Glucocorticoid receptor binding	+	0.8365	83.65%
Aromatase binding	+	0.6724	67.24%
PPAR gamma	+	0.8371	83.71%
Honey bee toxicity	-	0.8119	81.19%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9862	98.62%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.43%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.12%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.92%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.60%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.74%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.36%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.45%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.59%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.78%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.40%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.10%	86.92%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.68%	93.10%
CHEMBL242	Q92731	Estrogen receptor beta	82.53%	98.35%
CHEMBL3401	O75469	Pregnane X receptor	82.48%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.27%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.08%	91.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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