(4-Formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-9-yl)methyl acetate

Details

• Internal ID: 6a33bb1c-9208-4191-bc39-f95565857c67
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (4-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-9-yl)methyl acetate
• InChI: InChI=1S/C17H20O6/c1-10-13-5-6-17(9-18)15(23-17)4-3-12(8-21-11(2)19)7-14(13)22-16(10)20/h7,9,13-15H,1,3-6,8H2,2H3
• InChI Key: VVFGKSUEWXVTLV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.20 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	-	0.6001	60.01%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7967	79.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8116	81.16%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7101	71.01%
P-glycoprotein inhibitior	-	0.6039	60.39%
P-glycoprotein substrate	-	0.7264	72.64%
CYP3A4 substrate	+	0.6526	65.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8824	88.24%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	-	0.8427	84.27%
CYP2C19 inhibition	-	0.8636	86.36%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	-	0.6214	62.14%
CYP2C8 inhibition	+	0.5776	57.76%
CYP inhibitory promiscuity	-	0.8776	87.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5870	58.70%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.6224	62.24%
Skin corrosion	-	0.8928	89.28%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6485	64.85%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5024	50.24%
skin sensitisation	-	0.6811	68.11%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5185	51.85%
Acute Oral Toxicity (c)	III	0.5705	57.05%
Estrogen receptor binding	+	0.8102	81.02%
Androgen receptor binding	+	0.5862	58.62%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7643	76.43%
Aromatase binding	+	0.5423	54.23%
PPAR gamma	-	0.5146	51.46%
Honey bee toxicity	-	0.8004	80.04%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9762	97.62%

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	97.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.72%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.67%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.93%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.90%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.49%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.89%	85.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.35%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%

Plants that contains it

• Dicoma capensis

Cross-Links

• PubChem: 162891077
• LOTUS: LTS0056144
• wikiData: Q105297628