Stevenin

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	da1990d5-cb1f-4eee-9f69-a4f719c9d3ea
Taxonomy	Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones
IUPAC Name	6-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-one
SMILES (Canonical)	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O
SMILES (Isomeric)	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O
InChI	InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8,17-18H,1H3
InChI Key	MYVNFPJTNYAPDH-UHFFFAOYSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₁₂O₅
Molecular Weight	284.26 g/mol
Exact Mass	284.06847348 g/mol
Topological Polar Surface Area (TPSA)	76.00 Å²
XlogP	2.30
Atomic LogP (AlogP)	2.88
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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36286-69-8

6-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-one

CHEBI:174712

DTXSID601341661

LMPK12100009

6-hydroxy-4-(3-hydroxyphenyl)-7-methoxycoumarin

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	+	0.9643	96.43%
Caco-2	+	0.8771	87.71%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7939	79.39%
OATP2B1 inhibitior	-	0.7136	71.36%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4942	49.42%
P-glycoprotein inhibitior	-	0.6417	64.17%
P-glycoprotein substrate	-	0.6065	60.65%
CYP3A4 substrate	+	0.5491	54.91%
CYP2C9 substrate	-	0.8431	84.31%
CYP2D6 substrate	-	0.8139	81.39%
CYP3A4 inhibition	-	0.8345	83.45%
CYP2C9 inhibition	+	0.7146	71.46%
CYP2C19 inhibition	+	0.6298	62.98%
CYP2D6 inhibition	-	0.8948	89.48%
CYP1A2 inhibition	+	0.6862	68.62%
CYP2C8 inhibition	+	0.7206	72.06%
CYP inhibitory promiscuity	+	0.5805	58.05%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5383	53.83%
Eye corrosion	-	0.9757	97.57%
Eye irritation	+	0.8651	86.51%
Skin irritation	-	0.5981	59.81%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6657	66.57%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.6528	65.28%
skin sensitisation	-	0.9567	95.67%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6202	62.02%
Acute Oral Toxicity (c)	III	0.7195	71.95%
Estrogen receptor binding	+	0.8700	87.00%
Androgen receptor binding	+	0.8636	86.36%
Thyroid receptor binding	+	0.6160	61.60%
Glucocorticoid receptor binding	+	0.9262	92.62%
Aromatase binding	+	0.8063	80.63%
PPAR gamma	+	0.8681	86.81%
Honey bee toxicity	-	0.8374	83.74%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.9208	92.08%

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	98.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.68%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.20%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.91%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.14%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.29%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.62%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.48%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	88.46%	93.31%
CHEMBL2535	P11166	Glucose transporter	87.95%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.12%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.06%	95.50%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.63%	80.78%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.95%	94.03%
CHEMBL1937	Q92769	Histone deacetylase 2	82.86%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.72%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.15%	92.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.75%	97.14%
CHEMBL1255126	O15151	Protein Mdm4	80.09%	90.20%

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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