Traumatic Acid

Details

• Internal ID: 9aeff811-69f3-4d2b-8d17-dd1eb786d919
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-dodec-2-enedioic acid
• SMILES (Canonical): C(CCCCC(=O)O)CCCC=CC(=O)O
• SMILES (Isomeric): C(CCCCC(=O)O)CCC/C=C/C(=O)O
• InChI: InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
• InChI Key: MAZWDMBCPDUFDJ-VQHVLOKHSA-N
• Popularity: 56 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• 6402-36-4
• Dodec-2-enedioic acid
• trans-2-dodecenedioic acid
• trans-Traumatic acid
• 2E-dodecenedioic acid
• (E)-dodec-2-enedioic acid
• 2-Dodecenedioic acid
• TRAUMATICACID
• Dodecanedioic acid-2-ene
• (2E)-Dodecenedioic acid
• CHEBI:545687
• L7ND24937H
• 1-Decene-1,10-dicarboxylic acid
• 124-00-5
• 2-Dodecenedioic acid, (2E)-
• NSC 8125
• 2-Dodecenedioic acid, (E)-
• NSC8125
• Traumatate
• NSC-8125
• UNII-L7ND24937H
• 2-dodecendioate
• trau-matic acid
• Trans-traumatate
• 2-Dodecenedioate
• 2E-dodecenedioate
• dodec-2-enedioate
• dodec-2c-enedioate
• dodec-2t-enedioate
• 2-dodecendioic acid
• EINECS 229-019-4
• trans-2-dodecenedioate
• (Z)-2-dodecenedioate
• dodec-2c-enedioic acid
• dodec-2t-enedioic acid
• 2(E)-dodecenedioic acid
• TRAUMATIC ACID FOR PROSTAGLANDIN 99%
• (Z)-2-dodecenedioic acid
• trans-2-Dodecene-dioic acid
• TRAUMATIC ACID [MI]
• SCHEMBL38779
• (2E)-dodec-2-enedioic acid
• CHEMBL470062
• (2E)-2-Dodecenedioic acid #
• FEMA NO. 4944
• DTXSID00863778
• HMS3649M22
• 2-dodecene-1,12-dicarboxylic acid
• trans-2-Dodecene-1,12-dioic Acid
• LMFA01170002
• MFCD00004443
• AKOS028109062
• LS-14128
• HY-119358
• CS-0067597
• D0029
• S6163
• SR-01000946624
• Q7835820
• SR-01000946624-1
• W-204239

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7554	75.54%
Caco-2	-	0.5370	53.70%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8693	86.93%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8853	88.53%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7906	79.06%
P-glycoprotein inhibitior	-	0.9431	94.31%
P-glycoprotein substrate	-	0.9805	98.05%
CYP3A4 substrate	-	0.6851	68.51%
CYP2C9 substrate	-	0.7709	77.09%
CYP2D6 substrate	-	0.8879	88.79%
CYP3A4 inhibition	-	0.9256	92.56%
CYP2C9 inhibition	-	0.9372	93.72%
CYP2C19 inhibition	-	0.9709	97.09%
CYP2D6 inhibition	-	0.9674	96.74%
CYP1A2 inhibition	-	0.8684	86.84%
CYP2C8 inhibition	-	0.9471	94.71%
CYP inhibitory promiscuity	-	0.9877	98.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7835	78.35%
Carcinogenicity (trinary)	Non-required	0.7376	73.76%
Eye corrosion	+	0.7807	78.07%
Eye irritation	+	0.9652	96.52%
Skin irritation	-	0.8084	80.84%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5538	55.38%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8333	83.33%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	-	0.9198	91.98%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7369	73.69%
Acute Oral Toxicity (c)	III	0.5183	51.83%
Estrogen receptor binding	-	0.5607	56.07%
Androgen receptor binding	-	0.8236	82.36%
Thyroid receptor binding	-	0.6670	66.70%
Glucocorticoid receptor binding	-	0.4668	46.68%
Aromatase binding	-	0.7130	71.30%
PPAR gamma	+	0.8338	83.38%
Honey bee toxicity	-	0.9691	96.91%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8817	88.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.76%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	89.49%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.99%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	85.21%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.44%	96.09%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.20%	92.26%
CHEMBL1829	O15379	Histone deacetylase 3	81.47%	95.00%

Plants that contains it

• Meehania urticifolia

Cross-Links

• PubChem: 5283028
• LOTUS: LTS0109855
• wikiData: Q7835820