Umtatin

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	3a71fc84-32cc-4519-8bdb-be88bc44eec0
Taxonomy	Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > Furanochromones
IUPAC Name	4-hydroxy-7-(hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES (Canonical)	CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO
SMILES (Isomeric)	CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO
InChI	InChI=1S/C15H14O5/c1-7(2)11-4-9-12(20-11)5-13-14(15(9)18)10(17)3-8(6-16)19-13/h3,5,11,16,18H,1,4,6H2,2H3
InChI Key	MCXUZKYSWNSOMA-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₄O₅
Molecular Weight	274.27 g/mol
Exact Mass	274.08412354 g/mol
Topological Polar Surface Area (TPSA)	76.00 Å²
XlogP	2.20
Atomic LogP (AlogP)	1.87
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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17398-06-0

2,3-Dihydro-4-hydroxy-7-hydroxymethyl-2-(1-methylethenyl)-5H-furo[3,2-g][1]benzopyran-5-one

4-hydroxy-7-(hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one

CHEMBL2087926

MCXUZKYSWNSOMA-UHFFFAOYSA-

InChI=1/C15H14O5/c1-7(2)11-4-9-12(20-11)5-13-14(15(9)18)10(17)3-8(6-16)19-13/h3,5,11,16,18H,1,4,6H2,2H3

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	+	0.9915	99.15%
Caco-2	-	0.7055	70.55%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7636	76.36%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6687	66.87%
P-glycoprotein inhibitior	-	0.8177	81.77%
P-glycoprotein substrate	-	0.6701	67.01%
CYP3A4 substrate	+	0.5165	51.65%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8189	81.89%
CYP3A4 inhibition	-	0.7148	71.48%
CYP2C9 inhibition	-	0.5050	50.50%
CYP2C19 inhibition	+	0.6009	60.09%
CYP2D6 inhibition	-	0.8472	84.72%
CYP1A2 inhibition	+	0.6656	66.56%
CYP2C8 inhibition	-	0.8220	82.20%
CYP inhibitory promiscuity	+	0.7039	70.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6817	68.17%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.6507	65.07%
Skin irritation	-	0.7383	73.83%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.6063	60.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6415	64.15%
Micronuclear	-	0.5341	53.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6651	66.51%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8325	83.25%
Acute Oral Toxicity (c)	III	0.4137	41.37%
Estrogen receptor binding	+	0.6463	64.63%
Androgen receptor binding	+	0.6455	64.55%
Thyroid receptor binding	+	0.5265	52.65%
Glucocorticoid receptor binding	+	0.5945	59.45%
Aromatase binding	+	0.7182	71.82%
PPAR gamma	+	0.8897	88.97%
Honey bee toxicity	-	0.7722	77.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9584	95.84%

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	99.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.88%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.09%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.53%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.52%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.46%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.92%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.33%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.12%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.99%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.86%	96.09%

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.