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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d41e2121-efba-44f9-867c-a772183e3040
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 11-diazonio-3-[11-diazonio-1-[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9-dihydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10-oxido-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-3-yl]-1-[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,9-dihydroxy-2-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dioxo-1,3-dihydrobenzo[b]fluoren-10-olate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C68H80N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-18,23-26,31-38,51-52,55-58,65-66,69-70,79-82H,13-14,19-22H2,1-12H3,(H2,83,84,85,86,87,88)
InChI Key PNIOKHKXUGHMAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H80N6O24
Molecular Weight 1365.40 g/mol
Exact Mass 1364.52239744 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP 2.40
Atomic LogP (AlogP) -0.39
H-Bond Acceptor 28
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9031 90.31%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7334 73.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8507 85.07%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9232 92.32%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.7694 76.94%
CYP3A4 substrate + 0.7324 73.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.7965 79.65%
CYP2C9 inhibition - 0.6805 68.05%
CYP2C19 inhibition - 0.6866 68.66%
CYP2D6 inhibition - 0.8499 84.99%
CYP1A2 inhibition - 0.6924 69.24%
CYP2C8 inhibition + 0.5897 58.97%
CYP inhibitory promiscuity - 0.6944 69.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4507 45.07%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7087 70.87%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8388 83.88%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8612 86.12%
Acute Oral Toxicity (c) III 0.5378 53.78%
Estrogen receptor binding + 0.7319 73.19%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding + 0.7060 70.60%
Glucocorticoid receptor binding + 0.7873 78.73%
Aromatase binding + 0.6860 68.60%
PPAR gamma + 0.8215 82.15%
Honey bee toxicity - 0.6114 61.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9900 99.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 97.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.43% 95.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.18% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.31% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.05% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.31% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.42% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.92% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.32% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.43% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.29% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.28% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.03% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.71% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.34% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.92% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.75% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21776384
LOTUS LTS0169450
wikiData Q104168781