Altanomalic acid

Details

• Internal ID: b8046176-81a5-4227-bc11-df07168d9715
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid
• SMILES (Canonical): CC1=C(C(=O)CC1=O)CC(CCC(=O)C)C(=C)C(=O)O
• SMILES (Isomeric): CC1=C(C(=O)CC1=O)CC(CCC(=O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H18O5/c1-8(16)4-5-11(9(2)15(19)20)6-12-10(3)13(17)7-14(12)18/h11H,2,4-7H2,1,3H3,(H,19,20)
• InChI Key: CCFUMNIQIIWCFN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 88.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• Artanomalic acid
• CHEMBL1087762

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	+	0.7405	74.05%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8087	80.87%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.9091	90.91%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8759	87.59%
P-glycoprotein inhibitior	-	0.8921	89.21%
P-glycoprotein substrate	-	0.8406	84.06%
CYP3A4 substrate	-	0.5480	54.80%
CYP2C9 substrate	-	0.7314	73.14%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.8394	83.94%
CYP2C9 inhibition	-	0.9173	91.73%
CYP2C19 inhibition	-	0.8891	88.91%
CYP2D6 inhibition	-	0.8901	89.01%
CYP1A2 inhibition	-	0.7824	78.24%
CYP2C8 inhibition	-	0.9649	96.49%
CYP inhibitory promiscuity	-	0.9558	95.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8250	82.50%
Carcinogenicity (trinary)	Non-required	0.7151	71.51%
Eye corrosion	-	0.9724	97.24%
Eye irritation	+	0.7198	71.98%
Skin irritation	+	0.5518	55.18%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6440	64.40%
skin sensitisation	-	0.7566	75.66%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5271	52.71%
Acute Oral Toxicity (c)	III	0.5244	52.44%
Estrogen receptor binding	-	0.6882	68.82%
Androgen receptor binding	-	0.6378	63.78%
Thyroid receptor binding	-	0.7561	75.61%
Glucocorticoid receptor binding	-	0.7198	71.98%
Aromatase binding	-	0.7999	79.99%
PPAR gamma	+	0.6048	60.48%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9954	99.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.79%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.65%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.22%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.86%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	80.38%	91.19%

Plants that contains it

• Artemisia anomala

Cross-Links

• PubChem: 44627913
• NPASS: NPC67608
• LOTUS: LTS0124477
• wikiData: Q104953260