CID 163002553

Details

• Internal ID: 56fcf7cf-a2ce-4846-be57-ee92f882181f
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• SMILES (Canonical): CC1CC2C3C(C14CCC5(O4)CC(OC5)O)(CCC(=O)C3(C(=O)O2)C)C
• SMILES (Isomeric): CC1CC2C3C(C14CCC5(O4)CC(OC5)O)(CCC(=O)C3(C(=O)O2)C)C
• InChI: InChI=1S/C20H28O6/c1-11-8-12-15-17(2,5-4-13(21)18(15,3)16(23)25-12)20(11)7-6-19(26-20)9-14(22)24-10-19/h11-12,14-15,22H,4-10H2,1-3H3
• InChI Key: NHOLPDNRVILGOF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₆
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.18858861 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9733	97.33%
Caco-2	+	0.6037	60.37%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8141	81.41%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.8748	87.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5217	52.17%
BSEP inhibitior	-	0.5264	52.64%
P-glycoprotein inhibitior	-	0.6678	66.78%
P-glycoprotein substrate	-	0.6363	63.63%
CYP3A4 substrate	+	0.6568	65.68%
CYP2C9 substrate	-	0.8116	81.16%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.7893	78.93%
CYP2C9 inhibition	-	0.8896	88.96%
CYP2C19 inhibition	-	0.9001	90.01%
CYP2D6 inhibition	-	0.9758	97.58%
CYP1A2 inhibition	-	0.8910	89.10%
CYP2C8 inhibition	-	0.5785	57.85%
CYP inhibitory promiscuity	-	0.9871	98.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5064	50.64%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9490	94.90%
Skin irritation	+	0.5068	50.68%
Skin corrosion	-	0.8916	89.16%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6086	60.86%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9348	93.48%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6367	63.67%
Acute Oral Toxicity (c)	III	0.4263	42.63%
Estrogen receptor binding	+	0.8668	86.68%
Androgen receptor binding	+	0.6808	68.08%
Thyroid receptor binding	+	0.7046	70.46%
Glucocorticoid receptor binding	+	0.8077	80.77%
Aromatase binding	+	0.9039	90.39%
PPAR gamma	+	0.6496	64.96%
Honey bee toxicity	-	0.8227	82.27%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9564	95.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.61%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.80%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	89.59%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.05%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.53%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.80%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.80%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.98%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.74%	86.33%

Plants that contains it

• Marrubium thessalum
• Marrubium velutinum

Cross-Links

• PubChem: 163002553
• LOTUS: LTS0210953
• wikiData: Q105179511