methyl N-[(2R,3R,4S,6R)-6-[[(3R,6S,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-17-[(2R,4R,5S,6S)-4-[(2S,4R,5S,6S)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-25-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-23,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,24-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate

Details

• Internal ID: 796f74d6-2111-4928-b22b-6dca1c89720d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl N-[(2R,3R,4S,6R)-6-[[(3R,6S,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-17-[(2R,4R,5S,6S)-4-[(2S,4R,5S,6S)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-25-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-23,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,24-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
• InChI: InChI=1S/C67H100N2O24/c1-29-15-18-45(88-52-27-65(11,69(79)80)60(38(10)87-52)68-64(78)82-14)30(2)20-40-21-39(28-70)33(5)26-67(40)62(76)53(63(77)93-67)61(75)66(12)42(29)17-16-41-54(66)31(3)19-32(4)57(41)91-51-24-46(56(74)35(7)84-51)89-50-25-47(90-48-22-43(71)55(73)34(6)83-48)59(37(9)86-50)92-49-23-44(72)58(81-13)36(8)85-49/h15-17,20-21,31-38,40-52,54-60,70-74,77H,18-19,22-28H2,1-14H3,(H,68,78)/b29-15-,30-20+/t31-,32-,33+,34-,35-,36-,37-,38+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,54+,55-,56-,57-,58-,59-,60-,65-,66+,67?/m0/s1
• InChI Key: HWLALZIEGGFXKV-DLIYIRNRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₇H₁₀₀N₂O₂₄
• Molecular Weight: 1317.50 g/mol
• Exact Mass: 1316.66660206 g/mol
• Topological Polar Surface Area (TPSA): 350.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.45
• H-Bond Acceptor: 24
• H-Bond Donor: 7
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8543	85.43%
Caco-2	-	0.8592	85.92%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4273	42.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8042	80.42%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9650	96.50%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.8361	83.61%
CYP3A4 substrate	+	0.7598	75.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.5630	56.30%
CYP2C9 inhibition	-	0.7056	70.56%
CYP2C19 inhibition	-	0.6506	65.06%
CYP2D6 inhibition	-	0.8631	86.31%
CYP1A2 inhibition	-	0.6804	68.04%
CYP2C8 inhibition	+	0.8006	80.06%
CYP inhibitory promiscuity	-	0.7870	78.70%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Danger	0.4731	47.31%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7487	74.87%
Skin corrosion	-	0.9144	91.44%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7804	78.04%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6195	61.95%
skin sensitisation	-	0.8236	82.36%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6251	62.51%
Acute Oral Toxicity (c)	III	0.5593	55.93%
Estrogen receptor binding	+	0.6880	68.80%
Androgen receptor binding	+	0.7608	76.08%
Thyroid receptor binding	+	0.6944	69.44%
Glucocorticoid receptor binding	+	0.8138	81.38%
Aromatase binding	+	0.6619	66.19%
PPAR gamma	+	0.8235	82.35%
Honey bee toxicity	-	0.5788	57.88%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9838	98.38%

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	98.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.92%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.78%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.08%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.04%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.75%	91.24%
CHEMBL1871	P10275	Androgen Receptor	88.53%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.49%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.96%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	86.18%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.90%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.62%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.57%	85.14%
CHEMBL204	P00734	Thrombin	83.97%	96.01%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.78%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.78%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.68%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.76%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.73%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.72%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.35%	96.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.61%	97.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.38%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6449917
• LOTUS: LTS0274796
• wikiData: Q105110582