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Namonin C

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 128ad4f1-ce04-4822-8681-0478d66e8824
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(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-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18C(C(C(=C)CO8)OC9C(C(C(C(O9)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)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O)O
InChI InChI=1S/C44H68O18/c1-16-14-56-44(38(54)36(16)60-39-34(52)32(50)29(47)18(3)57-39)17(2)28-26(62-44)13-24-22-8-7-20-11-21(45)12-27(43(20,6)23(22)9-10-42(24,28)5)59-41-37(31(49)25(46)15-55-41)61-40-35(53)33(51)30(48)19(4)58-40/h7,17-19,21-41,45-54H,1,8-15H2,2-6H3/t17-,18+,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChI Key UVCJHBMTEPSNQB-QENZPJGNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H68O18
Molecular Weight 885.00 g/mol
Exact Mass 884.44056532 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.29
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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CHEMBL499981

2D Structure

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2D Structure of Namonin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8175 81.75%
Caco-2 - 0.8857 88.57%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7013 70.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8579 85.79%
OATP1B3 inhibitior + 0.9190 91.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7274 72.74%
P-glycoprotein inhibitior + 0.7330 73.30%
P-glycoprotein substrate + 0.7196 71.96%
CYP3A4 substrate + 0.7617 76.17%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9451 94.51%
CYP2C9 inhibition - 0.9000 90.00%
CYP2C19 inhibition - 0.9020 90.20%
CYP2D6 inhibition - 0.9286 92.86%
CYP1A2 inhibition - 0.8869 88.69%
CYP2C8 inhibition + 0.7767 77.67%
CYP inhibitory promiscuity - 0.9512 95.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5237 52.37%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9098 90.98%
Skin irritation + 0.4941 49.41%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.6964 69.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7950 79.50%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6070 60.70%
skin sensitisation - 0.8895 88.95%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7862 78.62%
Acute Oral Toxicity (c) I 0.4479 44.79%
Estrogen receptor binding + 0.7842 78.42%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding - 0.5510 55.10%
Glucocorticoid receptor binding + 0.6434 64.34%
Aromatase binding + 0.6442 64.42%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.5336 53.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9746 97.46%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.52% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.81% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.65% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.18% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.98% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 90.88% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.93% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL1871 P10275 Androgen Receptor 89.58% 96.43%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.24% 94.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.77% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.62% 94.73%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.87% 97.53%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.65% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.62% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.76% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 81.40% 94.75%
CHEMBL5028 O14672 ADAM10 80.20% 97.50%

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
Dracaena cambodiana
Ruscus colchicus

Cross-Links

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PubChem 10440733
LOTUS LTS0065899
wikiData Q104400258