[2,3-Diacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-10-yl] acetate

Details

• Internal ID: e5ff8f3e-50fe-42a9-804d-01e53e55625e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [2,3-diacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-10-yl] acetate
• InChI: InChI=1S/C32H46O14/c1-13-18(44-28-24(40)23(39)22(38)19(12-33)45-28)9-10-30(7)21(13)25(41-14(2)34)17-11-20(37)31(8)32(46-31,29(17,5)6)27(43-16(4)36)26(30)42-15(3)35/h17-19,21-28,33,38-40H,1,9-12H2,2-8H3
• InChI Key: ZILWZDRDZIOZSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₁₄
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.28875614 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.10
• H-Bond Acceptor: 14
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7253	72.53%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7462	74.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8148	81.48%
OATP1B3 inhibitior	+	0.8971	89.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	-	0.7036	70.36%
P-glycoprotein inhibitior	+	0.7330	73.30%
P-glycoprotein substrate	-	0.7313	73.13%
CYP3A4 substrate	+	0.7018	70.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8772	87.72%
CYP3A4 inhibition	-	0.8012	80.12%
CYP2C9 inhibition	-	0.7340	73.40%
CYP2C19 inhibition	-	0.8440	84.40%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.8310	83.10%
CYP2C8 inhibition	+	0.4697	46.97%
CYP inhibitory promiscuity	-	0.9017	90.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9121	91.21%
Skin irritation	-	0.6681	66.81%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.6298	62.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.4572	45.72%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.7098	70.98%
skin sensitisation	-	0.8277	82.77%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5440	54.40%
Acute Oral Toxicity (c)	III	0.6041	60.41%
Estrogen receptor binding	+	0.7347	73.47%
Androgen receptor binding	+	0.7280	72.80%
Thyroid receptor binding	-	0.5454	54.54%
Glucocorticoid receptor binding	+	0.6858	68.58%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	+	0.7139	71.39%
Honey bee toxicity	-	0.7309	73.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6950	69.50%
Fish aquatic toxicity	+	0.9490	94.90%

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	98.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.51%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.02%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	93.04%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	87.59%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.68%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.40%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.14%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL3524	P56524	Histone deacetylase 4	84.23%	92.97%
CHEMBL340	P08684	Cytochrome P450 3A4	83.58%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.55%	91.24%
CHEMBL1937	Q92769	Histone deacetylase 2	83.23%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.81%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	82.04%	98.10%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.89%	82.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.83%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.62%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.50%	97.09%

Plants that contains it

• Taxus cuspidata

Cross-Links

• PubChem: 162848862
• LOTUS: LTS0124778
• wikiData: Q105377347