CID 13917405

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	51a0bcd0-f22b-4646-b0fb-77541592ebb1
Taxonomy	Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name	7-methoxy-8-[(2S,3S)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
SMILES (Canonical)	CC(=C)C1C(O1)C2=C(C=CC3=C2OC(=O)C=C3)OC
SMILES (Isomeric)	CC(=C)[C@H]1[C@@H](O1)C2=C(C=CC3=C2OC(=O)C=C3)OC
InChI	InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m0/s1
InChI Key	YTDNHMHONBWCBV-ZFWWWQNUSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₄O₄
Molecular Weight	258.27 g/mol
Exact Mass	258.08920892 g/mol
Topological Polar Surface Area (TPSA)	48.10 Å²
XlogP	2.60
Atomic LogP (AlogP)	2.82
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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6545-99-9

HY-N3086

AKOS040763003

FS-8924

CS-0023186

7-Methoxy-8-[(2S,3S)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-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	+	0.9916	99.16%
Caco-2	+	0.6967	69.67%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7111	71.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6357	63.57%
P-glycoprotein substrate	-	0.8158	81.58%
CYP3A4 substrate	-	0.5402	54.02%
CYP2C9 substrate	-	0.6755	67.55%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	+	0.8222	82.22%
CYP2C9 inhibition	+	0.5573	55.73%
CYP2C19 inhibition	+	0.8795	87.95%
CYP2D6 inhibition	-	0.8824	88.24%
CYP1A2 inhibition	+	0.5615	56.15%
CYP2C8 inhibition	-	0.6912	69.12%
CYP inhibitory promiscuity	+	0.9062	90.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5167	51.67%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.8148	81.48%
Skin irritation	-	0.7302	73.02%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4129	41.29%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.7592	75.92%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5736	57.36%
Acute Oral Toxicity (c)	II	0.4612	46.12%
Estrogen receptor binding	+	0.5350	53.50%
Androgen receptor binding	+	0.7372	73.72%
Thyroid receptor binding	+	0.5217	52.17%
Glucocorticoid receptor binding	-	0.5371	53.71%
Aromatase binding	+	0.7400	74.00%
PPAR gamma	+	0.6426	64.26%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5949	59.49%
Fish aquatic toxicity	+	0.9942	99.42%

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
CHEMBL4040	P28482	MAP kinase ERK2	96.65%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.27%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.18%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.54%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.14%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.35%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.90%	91.11%

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.