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Namonin B

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 c5b281c8-6102-4c64-97af-a21840847811
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)OC(=O)C)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC19C(C(C(=C)CO9)OC1C(C(C(C(O1)C)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)OC(=O)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)O[C@]19[C@H]([C@H](C(=C)CO9)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O)O
InChI InChI=1S/C57H84O26/c1-21-18-72-57(50(69)44(21)80-52-43(68)41(66)39(64)23(3)73-52)22(2)38-35(83-57)17-33-31-12-11-29-15-30(62)16-37(56(29,10)32(31)13-14-55(33,38)9)79-53-48(46(34(63)19-70-53)81-51-42(67)40(65)36(20-71-51)75-25(5)58)82-54-49(78-28(8)61)47(77-27(7)60)45(24(4)74-54)76-26(6)59/h11,22-24,30-54,62-69H,1,12-20H2,2-10H3/t22-,23+,24-,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
InChI Key HLTKYPSACBCPIM-WGIGCRCISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C57H84O26
Molecular Weight 1185.30 g/mol
Exact Mass 1184.52508278 g/mol
Topological Polar Surface Area (TPSA) 359.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.54
H-Bond Acceptor 26
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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CHEMBL502088

2D Structure

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2D Structure of Namonin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8510 85.10%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8295 82.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8325 83.25%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.9453 94.53%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.7619 76.19%
CYP3A4 substrate + 0.7690 76.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.8898 88.98%
CYP2C9 inhibition - 0.8965 89.65%
CYP2C19 inhibition - 0.9239 92.39%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.9063 90.63%
CYP2C8 inhibition + 0.8075 80.75%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4974 49.74%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8992 89.92%
Skin irritation + 0.5612 56.12%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6764 67.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7847 78.47%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5695 56.95%
skin sensitisation - 0.8961 89.61%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6402 64.02%
Acute Oral Toxicity (c) III 0.4190 41.90%
Estrogen receptor binding + 0.7910 79.10%
Androgen receptor binding + 0.7471 74.71%
Thyroid receptor binding + 0.6286 62.86%
Glucocorticoid receptor binding + 0.8105 81.05%
Aromatase binding + 0.6582 65.82%
PPAR gamma + 0.8278 82.78%
Honey bee toxicity - 0.5465 54.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6345 63.45%
Fish aquatic toxicity + 0.9874 98.74%

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 98.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.49% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.31% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.98% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.72% 86.33%
CHEMBL204 P00734 Thrombin 92.94% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.70% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.66% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 87.90% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.83% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.80% 92.50%
CHEMBL2581 P07339 Cathepsin D 86.57% 98.95%
CHEMBL1871 P10275 Androgen Receptor 83.59% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.34% 97.09%
CHEMBL5028 O14672 ADAM10 82.58% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.94% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.73% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.73% 95.89%

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.
Dracaena angustifolia

Cross-Links

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PubChem 10260750
LOTUS LTS0150311
wikiData Q105030291