(S)-7-hydroxytrichothecolone acetate

Details

• Internal ID: 648b0eeb-b298-45f6-a469-3ebc4bf6e7bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: [(1S,2S,3S,12S)-3-hydroxy-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
• InChI: InChI=1S/C17H22O6/c1-8-5-10-15(3,14(20)13(8)19)16(4)11(22-9(2)18)6-12(23-10)17(16)7-21-17/h5,10-12,14,20H,6-7H2,1-4H3/t10?,11?,12?,14-,15-,16-,17+/m1/s1
• InChI Key: KREVUFSFWPJIEJ-SZMDFIDCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₆
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.14163842 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	-	0.5313	53.13%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7725	77.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6647	66.47%
P-glycoprotein inhibitior	-	0.7945	79.45%
P-glycoprotein substrate	-	0.7710	77.10%
CYP3A4 substrate	+	0.6250	62.50%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.8837	88.37%
CYP3A4 inhibition	-	0.8280	82.80%
CYP2C9 inhibition	-	0.9240	92.40%
CYP2C19 inhibition	-	0.9200	92.00%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.8389	83.89%
CYP2C8 inhibition	-	0.8154	81.54%
CYP inhibitory promiscuity	-	0.9361	93.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6640	66.40%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9400	94.00%
Skin irritation	-	0.6226	62.26%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6422	64.22%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.7587	75.87%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.8364	83.64%
Acute Oral Toxicity (c)	I	0.3869	38.69%
Estrogen receptor binding	+	0.8232	82.32%
Androgen receptor binding	+	0.6423	64.23%
Thyroid receptor binding	+	0.5364	53.64%
Glucocorticoid receptor binding	-	0.5762	57.62%
Aromatase binding	-	0.5624	56.24%
PPAR gamma	-	0.5234	52.34%
Honey bee toxicity	-	0.7517	75.17%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9747	97.47%

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	96.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.73%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.94%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.07%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.84%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.80%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.76%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.01%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.14%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.26%	97.21%
CHEMBL2996	Q05655	Protein kinase C delta	80.91%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.13%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585217
• LOTUS: LTS0222641
• wikiData: Q77386177