9,14-Dimethyl-13-oxo-3,12-dioxatricyclo[9.3.0.02,4]tetradeca-1(14),5,9-triene-5-carbaldehyde

Details

• Internal ID: facdb976-fbd7-442d-920d-da128cb95117
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: 9,14-dimethyl-13-oxo-3,12-dioxatricyclo[9.3.0.02,4]tetradeca-1(14),5,9-triene-5-carbaldehyde
• InChI: InChI=1S/C15H16O4/c1-8-4-3-5-10(7-16)13-14(19-13)12-9(2)15(17)18-11(12)6-8/h5-7,11,13-14H,3-4H2,1-2H3
• InChI Key: WTGAMNXTRLYTRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.8682	86.82%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5998	59.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8792	87.92%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6614	66.14%
P-glycoprotein inhibitior	-	0.8275	82.75%
P-glycoprotein substrate	-	0.8900	89.00%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.8543	85.43%
CYP2C9 inhibition	-	0.8277	82.77%
CYP2C19 inhibition	-	0.8681	86.81%
CYP2D6 inhibition	-	0.8830	88.30%
CYP1A2 inhibition	+	0.6647	66.47%
CYP2C8 inhibition	-	0.8690	86.90%
CYP inhibitory promiscuity	-	0.8736	87.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4702	47.02%
Eye corrosion	-	0.9099	90.99%
Eye irritation	-	0.9110	91.10%
Skin irritation	-	0.5307	53.07%
Skin corrosion	-	0.8040	80.40%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6535	65.35%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5418	54.18%
skin sensitisation	-	0.7025	70.25%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.8252	82.52%
Acute Oral Toxicity (c)	III	0.4569	45.69%
Estrogen receptor binding	-	0.5503	55.03%
Androgen receptor binding	+	0.5529	55.29%
Thyroid receptor binding	-	0.6946	69.46%
Glucocorticoid receptor binding	+	0.5975	59.75%
Aromatase binding	-	0.6716	67.16%
PPAR gamma	-	0.5925	59.25%
Honey bee toxicity	-	0.8415	84.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9631	96.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.40%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.37%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	89.42%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.21%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.52%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.00%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.19%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.14%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163024806
• LOTUS: LTS0208968
• wikiData: Q105312510