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(1R,2R,3R,6E,8S,9S,12S,14E,16R)-9-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-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 fc8bc8e0-b54d-4652-9038-c28b582b9ed6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,2R,3R,6E,8S,9S,12S,14E,16R)-9-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H59NO13/c1-10-27-36(42,18-45-35-32(44-9)31(43-8)29(40)22(5)47-35)33-26(48-33)15-13-24(38)19(2)11-14-25(20(3)12-16-28(39)50-27)49-34-30(41)23(37(6)7)17-21(4)46-34/h12-13,15-16,19-23,25-27,29-35,40-42H,10-11,14,17-18H2,1-9H3/b15-13+,16-12+/t19-,20-,21-,22+,23+,25-,26+,27+,29+,30+,31-,32+,33+,34+,35-,36+/m0/s1
InChI Key DZMZYLHYVLHECU-HLKNIXNISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H59NO13
Molecular Weight 713.90 g/mol
Exact Mass 713.39864094 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,3R,6E,8S,9S,12S,14E,16R)-9-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8083 80.83%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4997 49.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8603 86.03%
OATP1B3 inhibitior + 0.8183 81.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6345 63.45%
P-glycoprotein inhibitior + 0.7496 74.96%
P-glycoprotein substrate + 0.7671 76.71%
CYP3A4 substrate + 0.7187 71.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8792 87.92%
CYP3A4 inhibition - 0.5495 54.95%
CYP2C9 inhibition - 0.8589 85.89%
CYP2C19 inhibition - 0.8653 86.53%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.9054 90.54%
CYP2C8 inhibition - 0.5623 56.23%
CYP inhibitory promiscuity - 0.9633 96.33%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5111 51.11%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6124 61.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4176 41.76%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.7042 70.42%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8592 85.92%
Acute Oral Toxicity (c) III 0.4442 44.42%
Estrogen receptor binding + 0.7059 70.59%
Androgen receptor binding + 0.5864 58.64%
Thyroid receptor binding - 0.5630 56.30%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.5493 54.93%
PPAR gamma + 0.7058 70.58%
Honey bee toxicity - 0.6698 66.98%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.7912 79.12%

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 98.07% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.25% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.92% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.88% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.38% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.72% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.98% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.91% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.87% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.84% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.28% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.10% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.52% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.20% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 81.73% 95.93%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.34% 97.28%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 81.10% 88.00%
CHEMBL230 P35354 Cyclooxygenase-2 81.06% 89.63%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.61% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.29% 85.14%

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 162958319
LOTUS LTS0249439
wikiData Q104991896