2,7-Dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one

Details

• Internal ID: 8592abde-d1d8-41cf-a6ce-ee42e17edc0f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: 2,7-dihydroxy-3,7-dimethyl-11-methylidene-13-oxatricyclo[8.3.0.03,6]tridecan-12-one
• InChI: InChI=1S/C15H22O4/c1-8-9-4-7-15(3,18)10-5-6-14(10,2)12(16)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3
• InChI Key: BIURAVISNLIZHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	+	0.6517	65.17%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6750	67.50%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8800	88.00%
OATP1B3 inhibitior	+	0.9064	90.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5571	55.71%
BSEP inhibitior	-	0.9716	97.16%
P-glycoprotein inhibitior	-	0.9308	93.08%
P-glycoprotein substrate	-	0.9247	92.47%
CYP3A4 substrate	+	0.6306	63.06%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.6817	68.17%
CYP2C9 inhibition	-	0.8738	87.38%
CYP2C19 inhibition	-	0.7925	79.25%
CYP2D6 inhibition	-	0.9282	92.82%
CYP1A2 inhibition	+	0.5345	53.45%
CYP2C8 inhibition	-	0.8517	85.17%
CYP inhibitory promiscuity	-	0.9473	94.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5185	51.85%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9239	92.39%
Skin irritation	+	0.5523	55.23%
Skin corrosion	-	0.8995	89.95%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5551	55.51%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6199	61.99%
skin sensitisation	-	0.7624	76.24%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5053	50.53%
Acute Oral Toxicity (c)	III	0.4395	43.95%
Estrogen receptor binding	+	0.7124	71.24%
Androgen receptor binding	+	0.5923	59.23%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6580	65.80%
Aromatase binding	-	0.4887	48.87%
PPAR gamma	-	0.6104	61.04%
Honey bee toxicity	-	0.8465	84.65%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9822	98.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.00%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.65%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.43%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.18%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.50%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.09%	82.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.77%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%

Plants that contains it

• Magnolia champaca

Cross-Links

• PubChem: 56657394
• LOTUS: LTS0220015
• wikiData: Q104936800