Fumaric Acid

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	e8ead62a-800b-4349-b95c-cf822f6d52d4
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name	(E)-but-2-enedioic acid
SMILES (Canonical)	C(=CC(=O)O)C(=O)O
SMILES (Isomeric)	C(=C/C(=O)O)\C(=O)O
InChI	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChI Key	VZCYOOQTPOCHFL-OWOJBTEDSA-N
Popularity	5,961 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₄O₄
Molecular Weight	116.07 g/mol
Exact Mass	116.01095860 g/mol
Topological Polar Surface Area (TPSA)	74.60 Å²
XlogP	-0.30
Atomic LogP (AlogP)	-0.29
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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110-17-8

trans-Butenedioic acid

Allomaleic acid

Boletic acid

Lichenic acid

(2E)-but-2-enedioic acid

Tumaric acid

trans-1,2-Ethylenedicarboxylic acid

Allomalenic acid

trans-2-Butenedioic acid

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.8895	88.95%
Caco-2	+	0.5069	50.69%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7863	78.63%
OATP2B1 inhibitior	-	0.8691	86.91%
OATP1B1 inhibitior	+	0.9758	97.58%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9860	98.60%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9978	99.78%
CYP3A4 substrate	-	0.8345	83.45%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8788	87.88%
CYP3A4 inhibition	-	0.9554	95.54%
CYP2C9 inhibition	-	0.9490	94.90%
CYP2C19 inhibition	-	0.9773	97.73%
CYP2D6 inhibition	-	0.9606	96.06%
CYP1A2 inhibition	-	0.9659	96.59%
CYP2C8 inhibition	-	0.9933	99.33%
CYP inhibitory promiscuity	-	0.9899	98.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6156	61.56%
Carcinogenicity (trinary)	Non-required	0.7191	71.91%
Eye corrosion	+	0.8795	87.95%
Eye irritation	+	0.9891	98.91%
Skin irritation	+	0.7982	79.82%
Skin corrosion	+	0.7401	74.01%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8997	89.97%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5814	58.14%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5273	52.73%
Acute Oral Toxicity (c)	III	0.7762	77.62%
Estrogen receptor binding	-	0.9326	93.26%
Androgen receptor binding	-	0.8784	87.84%
Thyroid receptor binding	-	0.9241	92.41%
Glucocorticoid receptor binding	-	0.8562	85.62%
Aromatase binding	-	0.9187	91.87%
PPAR gamma	-	0.8545	85.45%
Honey bee toxicity	-	0.9235	92.35%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	+	0.8451	84.51%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	7.9 nM	Potency	via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	31.6 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

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.

Crataegus pinnatifida

Daviesia latifolia

Diplachne fusca subsp. fusca