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(1R,15S,16R,17S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-ethenyl-4-hydroxy-5-methoxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one

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 65b51d55-d140-4270-8aff-67cc94eb5a99
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (1R,15S,16R,17S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-ethenyl-4-hydroxy-5-methoxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H41NO15/c1-3-13-15-7-17-14-8-18(35)19(42-2)6-12(14)4-5-32(17)28(41)16(15)11-43-29(13)47-31-26(40)27(23(37)21(10-34)45-31)46-30-25(39)24(38)22(36)20(9-33)44-30/h3,6,8,11,13,15,17,20-27,29-31,33-40H,1,4-5,7,9-10H2,2H3/t13-,15+,17-,20-,21-,22-,23-,24+,25-,26-,27+,29+,30+,31+/m1/s1
InChI Key VDSSUYMBXUNXGS-SYENBTJTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H41NO15
Molecular Weight 667.70 g/mol
Exact Mass 667.24761960 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.47
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,15S,16R,17S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-ethenyl-4-hydroxy-5-methoxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6722 67.22%
Caco-2 - 0.8775 87.75%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6615 66.15%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8439 84.39%
P-glycoprotein inhibitior - 0.4425 44.25%
P-glycoprotein substrate + 0.6038 60.38%
CYP3A4 substrate + 0.7075 70.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8344 83.44%
CYP3A4 inhibition - 0.9212 92.12%
CYP2C9 inhibition - 0.8147 81.47%
CYP2C19 inhibition - 0.8137 81.37%
CYP2D6 inhibition - 0.7944 79.44%
CYP1A2 inhibition - 0.7155 71.55%
CYP2C8 inhibition + 0.6129 61.29%
CYP inhibitory promiscuity - 0.8334 83.34%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5383 53.83%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9291 92.91%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7111 71.11%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7796 77.96%
Acute Oral Toxicity (c) III 0.6199 61.99%
Estrogen receptor binding + 0.8080 80.80%
Androgen receptor binding + 0.6665 66.65%
Thyroid receptor binding + 0.5344 53.44%
Glucocorticoid receptor binding + 0.5560 55.60%
Aromatase binding + 0.5427 54.27%
PPAR gamma + 0.6792 67.92%
Honey bee toxicity - 0.7071 70.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7603 76.03%

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 98.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.62% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.18% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.20% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.70% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.29% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.69% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.93% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.05% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.08% 92.94%
CHEMBL1902 P62942 FK506-binding protein 1A 86.73% 97.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.27% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.16% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.91% 91.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.55% 90.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.43% 95.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.36% 97.09%
CHEMBL3820 P35557 Hexokinase type IV 82.20% 91.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.02% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.93% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.62% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.49% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.03% 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 101937991
LOTUS LTS0275730
wikiData Q105284362