CID 163187944

Details

• Internal ID: 9f219b01-e29d-4390-b7cc-78085f254e39
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1=C=CCC(C=C2C(=C(C(=O)O2)OC(=O)C)C(C1)OC(=O)C)(C)O
• SMILES (Isomeric): CC1=C=CC[C@@](/C=C\2/C(=C(C(=O)O2)OC(=O)C)[C@H](C1)OC(=O)C)(C)O
• InChI: InChI=1S/C18H20O7/c1-10-6-5-7-18(4,22)9-14-15(13(8-10)23-11(2)19)16(17(21)25-14)24-12(3)20/h5,9,13,22H,7-8H2,1-4H3/b14-9-/t6?,13-,18+/m0/s1
• InChI Key: DNJZYPRCBNYJEQ-SVRJDEHLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₇
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.12090297 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 7
• 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	+	0.9867	98.67%
Caco-2	-	0.5151	51.51%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6319	63.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8966	89.66%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5715	57.15%
P-glycoprotein inhibitior	-	0.6312	63.12%
P-glycoprotein substrate	-	0.6780	67.80%
CYP3A4 substrate	+	0.6007	60.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8875	88.75%
CYP3A4 inhibition	-	0.8040	80.40%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.9020	90.20%
CYP2D6 inhibition	-	0.9599	95.99%
CYP1A2 inhibition	-	0.7235	72.35%
CYP2C8 inhibition	-	0.6357	63.57%
CYP inhibitory promiscuity	-	0.9552	95.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4002	40.02%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.7498	74.98%
Skin irritation	-	0.5336	53.36%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6872	68.72%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6732	67.32%
skin sensitisation	-	0.7288	72.88%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6733	67.33%
Acute Oral Toxicity (c)	III	0.4014	40.14%
Estrogen receptor binding	-	0.5135	51.35%
Androgen receptor binding	+	0.6021	60.21%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7140	71.40%
Aromatase binding	-	0.6617	66.17%
PPAR gamma	+	0.6360	63.60%
Honey bee toxicity	-	0.7839	78.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5750	57.50%
Fish aquatic toxicity	+	0.9094	90.94%

Targets

Proven Targets:

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	96.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.14%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.19%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.26%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.79%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.78%	96.39%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.03%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.10%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.63%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.86%	89.00%

Plants that contains it

• Lepidaploa cotoneaster

Cross-Links

• PubChem: 163187944
• LOTUS: LTS0242840
• wikiData: Q104985595