[2-[(5-Hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-acetyloxy-6-hydroxyocta-2,4-dienoate

Details

• Internal ID: 607a6e5f-5e3c-444b-b8ae-cae3ad17f8e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: [2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 7-acetyloxy-6-hydroxyocta-2,4-dienoate
• InChI: InChI=1S/C31H42O10/c1-19-10-12-30(17-37-28(36)15-20(2)11-13-32)25(14-19)40-26-16-24(29(30,5)31(26)18-38-31)41-27(35)9-7-6-8-23(34)21(3)39-22(4)33/h6-9,14-15,21,23-26,32,34H,10-13,16-18H2,1-5H3
• InChI Key: GTTXCTOAXVFURA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₀
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.27779753 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9195	91.95%
Caco-2	-	0.7908	79.08%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7368	73.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7979	79.79%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6271	62.71%
BSEP inhibitior	+	0.9722	97.22%
P-glycoprotein inhibitior	+	0.8244	82.44%
P-glycoprotein substrate	+	0.6449	64.49%
CYP3A4 substrate	+	0.7201	72.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8854	88.54%
CYP3A4 inhibition	-	0.8046	80.46%
CYP2C9 inhibition	-	0.8784	87.84%
CYP2C19 inhibition	-	0.9297	92.97%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.8538	85.38%
CYP2C8 inhibition	+	0.7100	71.00%
CYP inhibitory promiscuity	-	0.9553	95.53%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5848	58.48%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9335	93.35%
Skin irritation	-	0.5395	53.95%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7212	72.12%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5226	52.26%
skin sensitisation	-	0.8768	87.68%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5051	50.51%
Acute Oral Toxicity (c)	I	0.6883	68.83%
Estrogen receptor binding	+	0.8184	81.84%
Androgen receptor binding	+	0.7286	72.86%
Thyroid receptor binding	+	0.5808	58.08%
Glucocorticoid receptor binding	+	0.8220	82.20%
Aromatase binding	+	0.6975	69.75%
PPAR gamma	+	0.6223	62.23%
Honey bee toxicity	-	0.6791	67.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9406	94.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.91%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.10%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.69%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.60%	95.50%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	84.46%	80.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.88%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.39%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	83.35%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.92%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.76%	94.73%
CHEMBL5028	O14672	ADAM10	82.69%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.21%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.88%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.65%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.17%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.08%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75014915
• LOTUS: LTS0054970
• wikiData: Q104167474