CID 163007235

Details

• Internal ID: 397ec722-ca6e-4e32-b2a8-1676947e6b8a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• SMILES (Canonical): CC1=C=CCCC2(C(O2)C3C(=C(C(=O)O3)COC(=O)C)C(C1)OC(=O)C)C
• SMILES (Isomeric): CC1=C=CCCC2(C(O2)C3C(=C(C(=O)O3)COC(=O)C)C(C1)OC(=O)C)C
• InChI: InChI=1S/C20H24O7/c1-11-7-5-6-8-20(4)18(27-20)17-16(15(9-11)25-13(3)22)14(19(23)26-17)10-24-12(2)21/h5,15,17-18H,6,8-10H2,1-4H3
• InChI Key: PSWDDMNIUWSZJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.6803	68.03%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7525	75.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8691	86.91%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7342	73.42%
P-glycoprotein inhibitior	+	0.7682	76.82%
P-glycoprotein substrate	-	0.6677	66.77%
CYP3A4 substrate	+	0.6498	64.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8920	89.20%
CYP3A4 inhibition	-	0.8125	81.25%
CYP2C9 inhibition	-	0.7862	78.62%
CYP2C19 inhibition	-	0.8832	88.32%
CYP2D6 inhibition	-	0.9324	93.24%
CYP1A2 inhibition	-	0.6277	62.77%
CYP2C8 inhibition	+	0.4810	48.10%
CYP inhibitory promiscuity	-	0.8899	88.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4736	47.36%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.8753	87.53%
Skin irritation	-	0.5478	54.78%
Skin corrosion	-	0.9046	90.46%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5213	52.13%
skin sensitisation	-	0.8083	80.83%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5294	52.94%
Acute Oral Toxicity (c)	III	0.5573	55.73%
Estrogen receptor binding	+	0.6079	60.79%
Androgen receptor binding	+	0.6232	62.32%
Thyroid receptor binding	+	0.5755	57.55%
Glucocorticoid receptor binding	+	0.7641	76.41%
Aromatase binding	-	0.6888	68.88%
PPAR gamma	+	0.7622	76.22%
Honey bee toxicity	-	0.6998	69.98%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9557	95.57%

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	97.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.81%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.39%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.18%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.19%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.19%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.08%	96.39%
CHEMBL3401	O75469	Pregnane X receptor	80.67%	94.73%

Plants that contains it

• Cyrtocymura scorpioides

Cross-Links

• PubChem: 163007235
• LOTUS: LTS0270727
• wikiData: Q105214443