(1R,2S,3R)-11-diazonio-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[(1R,2S,3R)-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9,10-trihydroxy-2-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-2-ethyl-5,9-dihydroxy-2-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-10-olate

Details

• Internal ID: ac761ebc-63d8-4469-ab93-38fd2685cfc7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: (1R,2S,3R)-11-diazonio-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[(1R,2S,3R)-1-[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9,10-trihydroxy-2-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-2-ethyl-5,9-dihydroxy-2-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-10-olate
• SMILES (Canonical): CCC1(C(C(=O)C2=C3C(=C(C4=C(C=CC(=O)C4=C3O)O)O)C=C2C1OC5CC(C(C(O5)C)N(C)C)O)C6C(=O)C7=C8C(=C(C9=C(C=CC(=O)C9=C8O)O)[O-])C(=C7C(C6(CC)OC1CC(C(C(O1)C)O)OC)OC1CC(C(C(O1)C)N(C)C)O)[N+]#N)OC1CC(C(C(O1)C)O)OC
• SMILES (Isomeric): CC[C@@]1([C@H](C(=O)C2=C3C(=C(C4=C(C=CC(=O)C4=C3O)O)O)C=C2[C@H]1O[C@@H]5C[C@@H]([C@H]([C@@H](O5)C)N(C)C)O)[C@H]6C(=O)C7=C8C(=C(C9=C(C=CC(=O)C9=C8O)O)[O-])C(=C7[C@H]([C@@]6(CC)O[C@@H]1C[C@H]([C@@H]([C@H](O1)C)O)OC)O[C@@H]1C[C@@H]([C@H]([C@@H](O1)C)N(C)C)O)[N+]#N)O[C@@H]1C[C@H]([C@@H]([C@H](O1)C)O)OC
• InChI: InChI=1S/C68H82N4O24/c1-13-67(95-40-22-36(87-11)57(79)26(5)91-40)52(63(85)43-29(65(67)93-38-20-34(77)55(71(7)8)24(3)89-38)19-28-42(43)60(82)45-31(74)16-15-30(73)44(45)59(28)81)53-64(86)49-48-50(62(84)47-33(76)18-17-32(75)46(47)61(48)83)54(70-69)51(49)66(94-39-21-35(78)56(72(9)10)25(4)90-39)68(53,14-2)96-41-23-37(88-12)58(80)27(6)92-41/h15-19,24-27,34-41,52-53,55-58,65-66,77-80H,13-14,20-23H2,1-12H3,(H5,69,70,73,74,75,76,81,82,83,84,85,86)/t24-,25-,26+,27+,34-,35-,36+,37+,38+,39+,40+,41+,52-,53-,55-,56-,57+,58+,65+,66+,67-,68-/m0/s1
• InChI Key: AVVUVGNOUBNZKQ-QIXKQXDESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₈₂N₄O₂₄
• Molecular Weight: 1339.40 g/mol
• Exact Mass: 1338.53189949 g/mol
• Topological Polar Surface Area (TPSA): 400.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.06
• H-Bond Acceptor: 27
• H-Bond Donor: 9
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8537	85.37%
Caco-2	-	0.8593	85.93%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6823	68.23%
OATP2B1 inhibitior	-	0.8650	86.50%
OATP1B1 inhibitior	+	0.8311	83.11%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9166	91.66%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.8098	80.98%
CYP3A4 substrate	+	0.7446	74.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8487	84.87%
CYP3A4 inhibition	-	0.8395	83.95%
CYP2C9 inhibition	-	0.6986	69.86%
CYP2C19 inhibition	-	0.7032	70.32%
CYP2D6 inhibition	-	0.8477	84.77%
CYP1A2 inhibition	-	0.6870	68.70%
CYP2C8 inhibition	+	0.7022	70.22%
CYP inhibitory promiscuity	-	0.6762	67.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4816	48.16%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.7640	76.40%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7216	72.16%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8365	83.65%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8873	88.73%
Acute Oral Toxicity (c)	III	0.5544	55.44%
Estrogen receptor binding	+	0.7717	77.17%
Androgen receptor binding	+	0.7662	76.62%
Thyroid receptor binding	+	0.6959	69.59%
Glucocorticoid receptor binding	+	0.7913	79.13%
Aromatase binding	+	0.6700	67.00%
PPAR gamma	+	0.8361	83.61%
Honey bee toxicity	-	0.5827	58.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.64%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.62%	95.64%
CHEMBL226	P30542	Adenosine A1 receptor	95.07%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.76%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.30%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.39%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.73%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.68%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.57%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.67%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.22%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.09%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.70%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.63%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.37%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	82.34%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.56%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102309730
• LOTUS: LTS0034461
• wikiData: Q104919871