[5,10,17-Trihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate

Details

• Internal ID: 4975950a-f05b-4d52-8454-03c7a9323762
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [5,10,17-trihydroxy-16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
• InChI: InChI=1S/C30H42O10/c1-11-6-18(39-27(35)14(11)10-31)12(2)22-17(33)7-15-21-16(8-20(28(15,22)4)37-13(3)32)29(5)25(34)23-19(38-23)9-30(29,36)26-24(21)40-26/h12,15-26,31,33-34,36H,6-10H2,1-5H3
• InChI Key: TXOVEIJTMFSOMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₁₀
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.27779753 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8725	87.25%
Caco-2	-	0.8332	83.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6331	63.31%
OATP2B1 inhibitior	-	0.7173	71.73%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7738	77.38%
P-glycoprotein inhibitior	+	0.5721	57.21%
P-glycoprotein substrate	+	0.6126	61.26%
CYP3A4 substrate	+	0.7199	71.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9027	90.27%
CYP3A4 inhibition	-	0.7349	73.49%
CYP2C9 inhibition	-	0.8631	86.31%
CYP2C19 inhibition	-	0.9241	92.41%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	-	0.8825	88.25%
CYP2C8 inhibition	+	0.5253	52.53%
CYP inhibitory promiscuity	-	0.9029	90.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6504	65.04%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9298	92.98%
Skin irritation	-	0.5450	54.50%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.5074	50.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.5104	51.04%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5627	56.27%
skin sensitisation	-	0.8677	86.77%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.8509	85.09%
Acute Oral Toxicity (c)	I	0.7589	75.89%
Estrogen receptor binding	+	0.7113	71.13%
Androgen receptor binding	+	0.6720	67.20%
Thyroid receptor binding	-	0.5782	57.82%
Glucocorticoid receptor binding	+	0.7326	73.26%
Aromatase binding	+	0.7462	74.62%
PPAR gamma	+	0.6783	67.83%
Honey bee toxicity	-	0.6766	67.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9632	96.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.63%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	94.60%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	92.60%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.84%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.12%	96.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.82%	90.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.56%	95.50%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.24%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.10%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.17%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.47%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.12%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.11%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	82.08%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	80.57%	94.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.30%	97.21%

Plants that contains it

• Tacca plantaginea

Cross-Links

• PubChem: 163085041
• LOTUS: LTS0037075
• wikiData: Q105266894