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15-(Dihydroxymethyl)-10-[[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-12-hydroxy-7-methoxy-6-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4(9),6-diene-5,8-dione

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 2f35227c-3c4d-4028-bfa3-293cf4c261a3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 15-(dihydroxymethyl)-10-[[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-12-hydroxy-7-methoxy-6-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4(9),6-diene-5,8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41N3O9/c1-11-21(31)13-8-16-20-14(26(34)35)7-15(28-20)25(33)30(16)17(19(13)22(32)23(11)37-6)10-38-18-9-27(3,36)24(29(4)5)12(2)39-18/h12,14-18,20,24-26,28,33-36H,7-10H2,1-6H3
InChI Key JXWCEWIDCYAQRW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41N3O9
Molecular Weight 551.60 g/mol
Exact Mass 551.28427989 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.38
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-(Dihydroxymethyl)-10-[[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-12-hydroxy-7-methoxy-6-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4(9),6-diene-5,8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7373 73.73%
Caco-2 - 0.8005 80.05%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4177 41.77%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8981 89.81%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8585 85.85%
P-glycoprotein inhibitior + 0.5962 59.62%
P-glycoprotein substrate + 0.7485 74.85%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8196 81.96%
CYP3A4 inhibition - 0.8959 89.59%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.8734 87.34%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.8548 85.48%
CYP2C8 inhibition - 0.6668 66.68%
CYP inhibitory promiscuity - 0.9208 92.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4549 45.49%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9440 94.40%
Skin irritation - 0.7497 74.97%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6936 69.36%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation - 0.8427 84.27%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8514 85.14%
Acute Oral Toxicity (c) III 0.5866 58.66%
Estrogen receptor binding + 0.7492 74.92%
Androgen receptor binding + 0.6948 69.48%
Thyroid receptor binding + 0.5328 53.28%
Glucocorticoid receptor binding + 0.7148 71.48%
Aromatase binding + 0.6716 67.16%
PPAR gamma + 0.6450 64.50%
Honey bee toxicity - 0.6512 65.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8983 89.83%

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
CHEMBL2581 P07339 Cathepsin D 98.63% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.63% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.90% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.66% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.43% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.33% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.05% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.54% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.29% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.40% 91.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.55% 95.69%
CHEMBL3401 O75469 Pregnane X receptor 86.50% 94.73%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.66% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.64% 94.00%
CHEMBL1871 P10275 Androgen Receptor 83.14% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.68% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.44% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.46% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.22% 100.00%

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 77140016
LOTUS LTS0050312
wikiData Q104169983