(6-Hydroxy-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl) acetate

Details

• Internal ID: 8e8ed56e-0016-4ee1-ba83-61b138b83d5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (6-hydroxy-4,8,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl) acetate
• InChI: InChI=1S/C17H24O6/c1-8-5-11(19)7-17(4)15(23-17)14-13(9(2)16(20)22-14)12(6-8)21-10(3)18/h5,9,11-15,19H,6-7H2,1-4H3
• InChI Key: MUZAKPFHZMHIDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₆
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.15728848 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9661	96.61%
Caco-2	+	0.5383	53.83%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6007	60.07%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.8903	89.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6556	65.56%
P-glycoprotein inhibitior	-	0.6533	65.33%
P-glycoprotein substrate	-	0.6834	68.34%
CYP3A4 substrate	+	0.6514	65.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.6622	66.22%
CYP2C9 inhibition	-	0.8600	86.00%
CYP2C19 inhibition	-	0.8497	84.97%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.7446	74.46%
CYP2C8 inhibition	-	0.8869	88.69%
CYP inhibitory promiscuity	-	0.9314	93.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Danger	0.4060	40.60%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.8925	89.25%
Skin irritation	-	0.5995	59.95%
Skin corrosion	-	0.9134	91.34%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5828	58.28%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5066	50.66%
skin sensitisation	-	0.7389	73.89%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7364	73.64%
Acute Oral Toxicity (c)	III	0.3356	33.56%
Estrogen receptor binding	+	0.6464	64.64%
Androgen receptor binding	+	0.5800	58.00%
Thyroid receptor binding	+	0.5421	54.21%
Glucocorticoid receptor binding	+	0.6045	60.45%
Aromatase binding	-	0.5809	58.09%
PPAR gamma	-	0.5968	59.68%
Honey bee toxicity	-	0.6466	64.66%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.8932	89.32%

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	94.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.00%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.65%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.36%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.63%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.97%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.97%	94.08%
CHEMBL2581	P07339	Cathepsin D	81.53%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.50%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.30%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.40%	100.00%

Plants that contains it

• Magnolia rajaniana

Cross-Links

• PubChem: 162935070
• LOTUS: LTS0222132
• wikiData: Q105172848