CID 85503171

Details

• Internal ID: 521c0e4c-372c-4fbd-8070-05e50cbee1da
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CC(CC25CO5)O)COC(=O)C)O
• SMILES (Isomeric): CC1CC(C2(C(C13CC(OC3=O)C4=COC=C4)CC(CC25CO5)O)COC(=O)C)O
• InChI: InChI=1S/C22H28O8/c1-12-5-18(25)22(11-28-13(2)23)17(6-15(24)7-20(22)10-29-20)21(12)8-16(30-19(21)26)14-3-4-27-9-14/h3-4,9,12,15-18,24-25H,5-8,10-11H2,1-2H3
• InChI Key: QBUFIBYHAIKJCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₈
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.17841785 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9716	97.16%
Caco-2	-	0.7572	75.72%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8018	80.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8038	80.38%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6425	64.25%
P-glycoprotein inhibitior	-	0.6321	63.21%
P-glycoprotein substrate	-	0.5535	55.35%
CYP3A4 substrate	+	0.6621	66.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8241	82.41%
CYP3A4 inhibition	-	0.5559	55.59%
CYP2C9 inhibition	-	0.7234	72.34%
CYP2C19 inhibition	-	0.7649	76.49%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.9054	90.54%
CYP2C8 inhibition	+	0.4936	49.36%
CYP inhibitory promiscuity	-	0.8566	85.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9187	91.87%
Skin irritation	-	0.7571	75.71%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8044	80.44%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8838	88.38%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5839	58.39%
Acute Oral Toxicity (c)	I	0.5064	50.64%
Estrogen receptor binding	+	0.9159	91.59%
Androgen receptor binding	+	0.6945	69.45%
Thyroid receptor binding	+	0.5290	52.90%
Glucocorticoid receptor binding	+	0.8266	82.66%
Aromatase binding	+	0.7557	75.57%
PPAR gamma	+	0.5201	52.01%
Honey bee toxicity	-	0.7811	78.11%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9933	99.33%

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	96.85%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.89%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.62%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.03%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.90%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.95%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.31%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.47%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.79%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.35%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.77%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.94%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.66%	95.56%

Plants that contains it

• Teucrium marum
• Teucrium massiliense

Cross-Links

• PubChem: 85503171
• LOTUS: LTS0058012
• wikiData: Q105218008