Glycine, N-(((5S,6S)-5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,1--tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-

Details

• Internal ID: 75cfc367-69e5-445e-9d14-3caa3b26519d
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: 2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-(hydroxymethyl)-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
• InChI: InChI=1S/C39H42N2O19/c1-11-4-16-24(31(51)21(11)37(55)41-8-20(45)46)23-14(7-15-25(32(23)52)28(48)13-5-12(56-3)6-17(43)22(13)27(15)47)29(49)35(16)59-39-34(54)36(26(40-2)19(9-42)58-39)60-38-33(53)30(50)18(44)10-57-38/h4-7,18-19,26,29-30,33-36,38-40,42-44,49-54H,8-10H2,1-3H3,(H,41,55)(H,45,46)/t18-,19-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
• InChI Key: LLWHVGMGXRFQFH-PHMCRVAQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂N₂O₁₉
• Molecular Weight: 842.80 g/mol
• Exact Mass: 842.23817711 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.03
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

• Glycine, N-(((5S,6S)-5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,1--tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-
• 2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-(hydroxymethyl)-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
• Glycine, N-[[(5S,6S)-5-[[4,6-dideoxy-4-(methylamino)-3-O-.beta.-D-xylopyranosyl-.beta.-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,1--tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9438	94.38%
Caco-2	-	0.8761	87.61%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Nucleus	0.6448	64.48%
OATP2B1 inhibitior	-	0.7078	70.78%
OATP1B1 inhibitior	+	0.8323	83.23%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8198	81.98%
P-glycoprotein inhibitior	+	0.6898	68.98%
P-glycoprotein substrate	+	0.6518	65.18%
CYP3A4 substrate	+	0.7161	71.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.8206	82.06%
CYP2C9 inhibition	-	0.7882	78.82%
CYP2C19 inhibition	-	0.8988	89.88%
CYP2D6 inhibition	-	0.9198	91.98%
CYP1A2 inhibition	-	0.8638	86.38%
CYP2C8 inhibition	+	0.7264	72.64%
CYP inhibitory promiscuity	-	0.8125	81.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6599	65.99%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9114	91.14%
Skin irritation	-	0.8228	82.28%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7042	70.42%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.9006	90.06%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.9040	90.40%
Acute Oral Toxicity (c)	III	0.7200	72.00%
Estrogen receptor binding	+	0.8265	82.65%
Androgen receptor binding	+	0.6082	60.82%
Thyroid receptor binding	-	0.4872	48.72%
Glucocorticoid receptor binding	+	0.6100	61.00%
Aromatase binding	+	0.5745	57.45%
PPAR gamma	+	0.7509	75.09%
Honey bee toxicity	-	0.7092	70.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.6237	62.37%

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	99.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.94%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.45%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.02%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.42%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.75%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.58%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.38%	93.40%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.80%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	92.61%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	90.15%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.13%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.98%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.72%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.86%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.63%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	84.44%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.96%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.84%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.69%	92.68%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.52%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.46%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.36%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.96%	95.83%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.50%	87.67%
CHEMBL226	P30542	Adenosine A1 receptor	80.44%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.14%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 456407
• LOTUS: LTS0031451
• wikiData: Q105153758