CID 163049495

Details

• Internal ID: f638fced-91d3-4627-88d8-3982b0504b4f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• SMILES (Canonical): CC(=O)OC1C2C(CCC3(C(O3)CCC2=C)C)C(=CO1)C(CC=C=C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1C2C(CCC3(C(O3)CCC2=C)C)C(=CO1)C(CC=C=C)OC(=O)C
• InChI: InChI=1S/C23H30O6/c1-6-7-8-19(27-15(3)24)18-13-26-22(28-16(4)25)21-14(2)9-10-20-23(5,29-20)12-11-17(18)21/h7,13,17,19-22H,1-2,8-12H2,3-5H3
• InChI Key: AXCVWYLTRALNIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₆
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.20423867 g/mol
• Topological Polar Surface Area (TPSA): 74.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9715	97.15%
Caco-2	-	0.6432	64.32%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6817	68.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8551	85.51%
OATP1B3 inhibitior	+	0.9112	91.12%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6557	65.57%
P-glycoprotein inhibitior	+	0.6045	60.45%
P-glycoprotein substrate	-	0.5831	58.31%
CYP3A4 substrate	+	0.6768	67.68%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.6661	66.61%
CYP2C9 inhibition	-	0.8549	85.49%
CYP2C19 inhibition	-	0.8376	83.76%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.6123	61.23%
CYP2C8 inhibition	+	0.6429	64.29%
CYP inhibitory promiscuity	-	0.9206	92.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6773	67.73%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.9120	91.20%
Skin irritation	-	0.5659	56.59%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4082	40.82%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5309	53.09%
skin sensitisation	-	0.6723	67.23%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6442	64.42%
Acute Oral Toxicity (c)	III	0.6375	63.75%
Estrogen receptor binding	+	0.8183	81.83%
Androgen receptor binding	+	0.5855	58.55%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.8182	81.82%
Aromatase binding	+	0.6680	66.80%
PPAR gamma	+	0.7111	71.11%
Honey bee toxicity	-	0.7622	76.22%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9839	98.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.03%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.34%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	89.35%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.49%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.09%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.25%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.84%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.61%	95.56%
CHEMBL5028	O14672	ADAM10	81.97%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.59%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.51%	89.05%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 163049495
• LOTUS: LTS0187756
• wikiData: Q105150727