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(1R,2R,5R,6S,7S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-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 25765d77-0a38-4141-86e8-036f5166b901
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,2R,5R,6S,7S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H63NO12/c1-14-25-37(10)30(40)20(4)28(50-37)18(2)16-35(8,43)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-36(9,44-13)31(41)23(7)46-26/h18-19,21-27,29,31-32,34,39,41,43H,14-17H2,1-13H3/t18-,19-,21+,22-,23+,24+,25-,26+,27-,29+,31+,32?,34+,35?,36-,37-/m1/s1
InChI Key SZZIJYBWFJCYOX-ILJZIXQBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H63NO12
Molecular Weight 713.90 g/mol
Exact Mass 713.43502644 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,5R,6S,7S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15-dioxabicyclo[10.2.1]pentadec-12-ene-4,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.4157 41.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9059 90.59%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5927 59.27%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.8848 88.48%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.6962 69.62%
CYP2C9 inhibition - 0.8489 84.89%
CYP2C19 inhibition - 0.8644 86.44%
CYP2D6 inhibition - 0.9036 90.36%
CYP1A2 inhibition - 0.8532 85.32%
CYP2C8 inhibition - 0.9130 91.30%
CYP inhibitory promiscuity - 0.8349 83.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4690 46.90%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.7351 73.51%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.8837 88.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6846 68.46%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.9000 90.00%
skin sensitisation - 0.8599 85.99%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8524 85.24%
Acute Oral Toxicity (c) III 0.4857 48.57%
Estrogen receptor binding + 0.5601 56.01%
Androgen receptor binding + 0.6076 60.76%
Thyroid receptor binding - 0.6486 64.86%
Glucocorticoid receptor binding + 0.7383 73.83%
Aromatase binding + 0.6735 67.35%
PPAR gamma + 0.7180 71.80%
Honey bee toxicity - 0.6046 60.46%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8638 86.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.81% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.59% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.91% 91.11%
CHEMBL233 P35372 Mu opioid receptor 88.68% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.52% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.63% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.28% 96.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.22% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 87.11% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.62% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.99% 94.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.83% 85.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.81% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 85.72% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.64% 93.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.35% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 85.14% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.25% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.00% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.57% 95.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.45% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.56% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.26% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.15% 80.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 129670780
LOTUS LTS0107380
wikiData Q105264518