CID 102056498

Details

• Internal ID: 620c1be8-6d57-4f45-b6df-6f9a1279070a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC1CC(=O)C2(C3(C14CC(OC4=O)C5=COC=C5)CCC(C26CO6)(O3)O)COC(=O)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@]2([C@@]3([C@@]14C[C@H](OC4=O)C5=COC=C5)CC[C@@]([C@@]26CO6)(O3)O)COC(=O)C
• InChI: InChI=1S/C22H24O9/c1-12-7-16(24)19(10-28-13(2)23)20(4-5-22(26,31-20)21(19)11-29-21)18(12)8-15(30-17(18)25)14-3-6-27-9-14/h3,6,9,12,15,26H,4-5,7-8,10-11H2,1-2H3/t12-,15+,18+,19-,20+,21-,22+/m1/s1
• InChI Key: RWSIBVCAEXFVEV-NUGYFRPGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₉
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.14203234 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	-	0.7014	70.14%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8415	84.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7882	78.82%
OATP1B3 inhibitior	+	0.8771	87.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7537	75.37%
BSEP inhibitior	-	0.5461	54.61%
P-glycoprotein inhibitior	-	0.5311	53.11%
P-glycoprotein substrate	+	0.5087	50.87%
CYP3A4 substrate	+	0.6535	65.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	+	0.6118	61.18%
CYP2C9 inhibition	-	0.6344	63.44%
CYP2C19 inhibition	-	0.6933	69.33%
CYP2D6 inhibition	-	0.9461	94.61%
CYP1A2 inhibition	-	0.9123	91.23%
CYP2C8 inhibition	+	0.5485	54.85%
CYP inhibitory promiscuity	-	0.8997	89.97%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5187	51.87%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9284	92.84%
Skin irritation	-	0.6963	69.63%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7082	70.82%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5734	57.34%
skin sensitisation	-	0.9156	91.56%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7559	75.59%
Acute Oral Toxicity (c)	I	0.4892	48.92%
Estrogen receptor binding	+	0.8611	86.11%
Androgen receptor binding	+	0.7488	74.88%
Thyroid receptor binding	+	0.5779	57.79%
Glucocorticoid receptor binding	+	0.8013	80.13%
Aromatase binding	+	0.7262	72.62%
PPAR gamma	+	0.5810	58.10%
Honey bee toxicity	-	0.8385	83.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5450	54.50%
Fish aquatic toxicity	+	0.9869	98.69%

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	94.68%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.66%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.08%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.82%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.77%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.01%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.24%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.14%	90.17%

Plants that contains it

• Teucrium pestalozzae

Cross-Links

• PubChem: 102056498
• LOTUS: LTS0199821
• wikiData: Q105246707