Isoamericanoicacidmethylester

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	fce3ae39-b47a-4860-8452-663f2374eb29
Taxonomy	Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes
IUPAC Name	methyl (2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILES (Canonical)	COC(=O)C1=CC2=C(C=C1)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
SMILES (Isomeric)	COC(=O)C1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO
InChI	InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)24-16(15(8-18)23-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m1/s1
InChI Key	KBTSBENUMJYPGS-HZPDHXFCSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₁₆O₇
Molecular Weight	332.30 g/mol
Exact Mass	332.08960285 g/mol
Topological Polar Surface Area (TPSA)	105.00 Å²
XlogP	1.70
Atomic LogP (AlogP)	1.76
H-Bond Acceptor	7
H-Bond Donor	3
Rotatable Bonds	3

Synonyms

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There are no found synonyms.

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	+	0.8632	86.32%
Caco-2	-	0.7921	79.21%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7950	79.50%
OATP2B1 inhibitior	-	0.5809	58.09%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6621	66.21%
P-glycoprotein inhibitior	-	0.7336	73.36%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	+	0.5262	52.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7783	77.83%
CYP3A4 inhibition	-	0.9021	90.21%
CYP2C9 inhibition	-	0.7512	75.12%
CYP2C19 inhibition	-	0.7948	79.48%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	-	0.8545	85.45%
CYP2C8 inhibition	+	0.5197	51.97%
CYP inhibitory promiscuity	-	0.6511	65.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6666	66.66%
Eye corrosion	-	0.9845	98.45%
Eye irritation	+	0.5486	54.86%
Skin irritation	-	0.8114	81.14%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7078	70.78%
Micronuclear	+	0.6933	69.33%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9116	91.16%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5141	51.41%
Acute Oral Toxicity (c)	III	0.7052	70.52%
Estrogen receptor binding	+	0.6465	64.65%
Androgen receptor binding	+	0.6166	61.66%
Thyroid receptor binding	+	0.5821	58.21%
Glucocorticoid receptor binding	+	0.7389	73.89%
Aromatase binding	-	0.5622	56.22%
PPAR gamma	+	0.5620	56.20%
Honey bee toxicity	-	0.8945	89.45%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.7208	72.08%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.10%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.12%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.76%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.12%	94.73%
CHEMBL4208	P20618	Proteasome component C5	88.01%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.60%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.08%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.11%	86.92%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%

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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