Suspenolic acid

Details

• Internal ID: 9827e476-fbdb-4c62-aa50-64102c2e6c66
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 2-(4-acetyloxycyclohexylidene)acetic acid
• SMILES (Canonical): CC(=O)OC1CCC(=CC(=O)O)CC1
• SMILES (Isomeric): CC(=O)OC1CCC(=CC(=O)O)CC1
• InChI: InChI=1S/C10H14O4/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h6,9H,2-5H2,1H3,(H,12,13)
• InChI Key: IELQHZQCXAWVCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9623	96.23%
Caco-2	+	0.8208	82.08%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9378	93.78%
OATP2B1 inhibitior	-	0.8428	84.28%
OATP1B1 inhibitior	+	0.9578	95.78%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8834	88.34%
P-glycoprotein inhibitior	-	0.9575	95.75%
P-glycoprotein substrate	-	0.9780	97.80%
CYP3A4 substrate	-	0.5727	57.27%
CYP2C9 substrate	-	0.5646	56.46%
CYP2D6 substrate	-	0.9147	91.47%
CYP3A4 inhibition	-	0.8862	88.62%
CYP2C9 inhibition	-	0.9073	90.73%
CYP2C19 inhibition	-	0.8876	88.76%
CYP2D6 inhibition	-	0.8801	88.01%
CYP1A2 inhibition	-	0.8600	86.00%
CYP2C8 inhibition	-	0.9607	96.07%
CYP inhibitory promiscuity	-	0.9446	94.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8297	82.97%
Carcinogenicity (trinary)	Non-required	0.6788	67.88%
Eye corrosion	-	0.8813	88.13%
Eye irritation	+	0.8899	88.99%
Skin irritation	-	0.6275	62.75%
Skin corrosion	-	0.9806	98.06%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5193	51.93%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6907	69.07%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5087	50.87%
Acute Oral Toxicity (c)	III	0.5302	53.02%
Estrogen receptor binding	-	0.8006	80.06%
Androgen receptor binding	-	0.6645	66.45%
Thyroid receptor binding	-	0.7904	79.04%
Glucocorticoid receptor binding	-	0.8175	81.75%
Aromatase binding	-	0.8781	87.81%
PPAR gamma	-	0.7838	78.38%
Honey bee toxicity	-	0.8389	83.89%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9457	94.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.39%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.63%	91.19%
CHEMBL2581	P07339	Cathepsin D	83.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.60%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.47%	94.45%

Plants that contains it

• Forsythia suspensa

Cross-Links

• PubChem: 10774324
• NPASS: NPC46319
• LOTUS: LTS0073510
• wikiData: Q105111834