Fujikinetin

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	7744f816-771d-4589-9484-d4f2cfa91ed3
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name	3-(1,3-benzodioxol-5-yl)-7-hydroxy-6-methoxychromen-4-one
SMILES (Canonical)	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)O
SMILES (Isomeric)	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)O
InChI	InChI=1S/C17H12O6/c1-20-15-5-10-14(6-12(15)18)21-7-11(17(10)19)9-2-3-13-16(4-9)23-8-22-13/h2-7,18H,8H2,1H3
InChI Key	QMDVDQRHFDCVKB-UHFFFAOYSA-N
Popularity	10 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₁₂O₆
Molecular Weight	312.27 g/mol
Exact Mass	312.06338810 g/mol
Topological Polar Surface Area (TPSA)	74.20 Å²
XlogP	2.60
Atomic LogP (AlogP)	2.90
H-Bond Acceptor	6
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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38965-66-1

CHEMBL485985

LMPK12050112

7-Hydroxy-6-methoxy-3',4'-methylendioxyisoflavon

3-(1,3-benzodioxol-5-yl)-7-hydroxy-6-methoxychromen-4-one

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	+	0.9849	98.49%
Caco-2	+	0.8460	84.60%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9711	97.11%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6544	65.44%
P-glycoprotein inhibitior	-	0.4336	43.36%
P-glycoprotein substrate	-	0.9057	90.57%
CYP3A4 substrate	+	0.5754	57.54%
CYP2C9 substrate	-	0.8253	82.53%
CYP2D6 substrate	-	0.8058	80.58%
CYP3A4 inhibition	+	0.8527	85.27%
CYP2C9 inhibition	+	0.8760	87.60%
CYP2C19 inhibition	+	0.8680	86.80%
CYP2D6 inhibition	+	0.6119	61.19%
CYP1A2 inhibition	-	0.5473	54.73%
CYP2C8 inhibition	-	0.5893	58.93%
CYP inhibitory promiscuity	+	0.8201	82.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4163	41.63%
Eye corrosion	-	0.9811	98.11%
Eye irritation	+	0.5770	57.70%
Skin irritation	-	0.7070	70.70%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7480	74.80%
Micronuclear	+	0.8674	86.74%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8283	82.83%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5534	55.34%
Acute Oral Toxicity (c)	III	0.6682	66.82%
Estrogen receptor binding	+	0.9623	96.23%
Androgen receptor binding	+	0.8391	83.91%
Thyroid receptor binding	+	0.5990	59.90%
Glucocorticoid receptor binding	+	0.8701	87.01%
Aromatase binding	+	0.7984	79.84%
PPAR gamma	+	0.7925	79.25%
Honey bee toxicity	-	0.8278	82.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.9082	90.82%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.79%	96.77%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.91%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.81%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.60%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.39%	86.33%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	89.97%	82.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.81%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.54%	92.62%
CHEMBL3438	Q05513	Protein kinase C zeta	87.78%	88.48%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	87.51%	93.24%
CHEMBL1937	Q92769	Histone deacetylase 2	87.05%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.68%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.08%	80.78%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.85%	95.78%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.98%	95.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.74%	80.96%
CHEMBL2535	P11166	Glucose transporter	82.98%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.67%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.13%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.12%	96.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.96%	90.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.67%	90.71%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.25%	85.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Bowdichia virgilioides

Millettia griffoniana

Tephrosia maxima