CID 146684690

Details

• Internal ID: 38525ff8-1f73-456b-8f7c-c86f20263817
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: [(1R,2R,3R,7R,10R)-3,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
• InChI: InChI=1S/C17H24O6/c1-9-4-12(20)16(7-21-10(2)18)13(5-9)23-14-11(19)6-15(16,3)17(14)8-22-17/h5,11-14,19-20H,4,6-8H2,1-3H3/t11-,12-,13-,14?,15-,16+,17?/m1/s1
• InChI Key: STALRVVTTNCRSI-SFMCAAARSA-N
• Popularity: 2 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): 88.50 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9432	94.32%
Caco-2	-	0.6708	67.08%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6926	69.26%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8762	87.62%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7341	73.41%
P-glycoprotein inhibitior	-	0.8648	86.48%
P-glycoprotein substrate	-	0.5941	59.41%
CYP3A4 substrate	+	0.6241	62.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.8747	87.47%
CYP2C9 inhibition	-	0.8363	83.63%
CYP2C19 inhibition	-	0.8377	83.77%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.8585	85.85%
CYP2C8 inhibition	-	0.7817	78.17%
CYP inhibitory promiscuity	-	0.9198	91.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6414	64.14%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8870	88.70%
Skin irritation	-	0.5943	59.43%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6932	69.32%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6907	69.07%
skin sensitisation	-	0.8465	84.65%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6852	68.52%
Acute Oral Toxicity (c)	I	0.8069	80.69%
Estrogen receptor binding	+	0.8359	83.59%
Androgen receptor binding	+	0.6846	68.46%
Thyroid receptor binding	+	0.5507	55.07%
Glucocorticoid receptor binding	+	0.7110	71.10%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6257	62.57%
Honey bee toxicity	-	0.8321	83.21%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6850	68.50%
Fish aquatic toxicity	+	0.9745	97.45%

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	98.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.89%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.99%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.69%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.69%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.17%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.04%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.71%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.98%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.41%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.39%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684690
• LOTUS: LTS0082138
• wikiData: Q105260090