CID 162977224

Details

• Internal ID: 3402af61-65a4-43e6-afff-bf717b4f0ef8
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC1CC2(C(CC(C3(C2=C)CO3)OC(=O)C)C(=O)C14CC(OC4=O)C5=COC=C5)O
• SMILES (Isomeric): C[C@@H]1C[C@]2([C@@H](C[C@@H]([C@@]3(C2=C)CO3)OC(=O)C)C(=O)[C@@]14C[C@H](OC4=O)C5=COC=C5)O
• InChI: InChI=1S/C22H24O8/c1-11-7-21(26)12(2)22(10-28-22)17(29-13(3)23)6-15(21)18(24)20(11)8-16(30-19(20)25)14-4-5-27-9-14/h4-5,9,11,15-17,26H,2,6-8,10H2,1,3H3/t11-,15+,16+,17+,20-,21+,22+/m1/s1
• InChI Key: RDGPPDMUUVUTHY-KIYXZOCWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 8
• 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	+	0.9909	99.09%
Caco-2	-	0.7573	75.73%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7950	79.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7525	75.25%
OATP1B3 inhibitior	+	0.8939	89.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8864	88.64%
BSEP inhibitior	+	0.6342	63.42%
P-glycoprotein inhibitior	-	0.4781	47.81%
P-glycoprotein substrate	-	0.5270	52.70%
CYP3A4 substrate	+	0.6732	67.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	+	0.6812	68.12%
CYP2C9 inhibition	-	0.6964	69.64%
CYP2C19 inhibition	-	0.7750	77.50%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.8084	80.84%
CYP2C8 inhibition	-	0.6401	64.01%
CYP inhibitory promiscuity	-	0.8323	83.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5286	52.86%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9320	93.20%
Skin irritation	-	0.6332	63.32%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5221	52.21%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8094	80.94%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5706	57.06%
Acute Oral Toxicity (c)	I	0.5332	53.32%
Estrogen receptor binding	+	0.8736	87.36%
Androgen receptor binding	+	0.6867	68.67%
Thyroid receptor binding	+	0.5934	59.34%
Glucocorticoid receptor binding	+	0.8584	85.84%
Aromatase binding	+	0.7408	74.08%
PPAR gamma	+	0.5802	58.02%
Honey bee toxicity	-	0.7388	73.88%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.93%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.94%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.80%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.58%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.50%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.55%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	82.66%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.10%	100.00%

Plants that contains it

• Teucrium brevifolium

Cross-Links

• PubChem: 162977224
• LOTUS: LTS0149024
• wikiData: Q105234207