8-Oxo-8-(1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl)oxyocta-2,4,6-trienoic acid

Details

• Internal ID: 17fd1c15-328a-4fb1-8190-2a6a0e5e8442
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: 8-oxo-8-(1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl)oxyocta-2,4,6-trienoic acid
• InChI: InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)
• InChI Key: FVRDNLIUSWSBCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₆
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.18858861 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9646	96.46%
Caco-2	+	0.4950	49.50%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7949	79.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8393	83.93%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7271	72.71%
BSEP inhibitior	+	0.9072	90.72%
P-glycoprotein inhibitior	+	0.5946	59.46%
P-glycoprotein substrate	-	0.6711	67.11%
CYP3A4 substrate	+	0.6734	67.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8951	89.51%
CYP3A4 inhibition	-	0.9051	90.51%
CYP2C9 inhibition	-	0.8937	89.37%
CYP2C19 inhibition	-	0.9446	94.46%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.7412	74.12%
CYP2C8 inhibition	+	0.6414	64.14%
CYP inhibitory promiscuity	-	0.9555	95.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6317	63.17%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9423	94.23%
Skin irritation	-	0.5501	55.01%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6999	69.99%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8388	83.88%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5282	52.82%
Acute Oral Toxicity (c)	IV	0.4556	45.56%
Estrogen receptor binding	+	0.7440	74.40%
Androgen receptor binding	+	0.6966	69.66%
Thyroid receptor binding	+	0.7125	71.25%
Glucocorticoid receptor binding	+	0.6675	66.75%
Aromatase binding	+	0.7076	70.76%
PPAR gamma	+	0.7029	70.29%
Honey bee toxicity	-	0.7075	70.75%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9807	98.07%

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	97.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.58%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.82%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.47%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.03%	89.00%
CHEMBL5028	O14672	ADAM10	84.63%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.53%	96.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.35%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.79%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.68%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.54%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 197669
• LOTUS: LTS0021227
• wikiData: Q104166821