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Mutongsaponin 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 9ca94270-758c-47c4-b303-bbc00ffc901c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C53H86O23/c1-21-10-13-53(15-14-51(6)24(31(53)22(21)2)8-9-30-49(4)16-25(56)43(67)50(5,20-55)29(49)11-12-52(30,51)7)48(68)76-46-38(64)35(61)34(60)28(73-46)19-70-44-39(65)36(62)41(27(17-54)72-44)74-47-40(66)42(32(58)23(3)71-47)75-45-37(63)33(59)26(57)18-69-45/h8,21-23,25-47,54-67H,9-20H2,1-7H3/t21-,22+,23+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-,45+,46+,47+,49+,50+,51-,52-,53+/m1/s1
InChI Key YYHPPNIQPZCUIQ-MJPJZBFZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O23
Molecular Weight 1091.20 g/mol
Exact Mass 1090.55598899 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.57
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Mutongsaponin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7336 73.36%
Caco-2 - 0.8791 87.91%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8780 87.80%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.9129 91.29%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.6258 62.58%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.7737 77.37%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7953 79.53%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.8722 87.22%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.8439 84.39%
Androgen receptor binding + 0.7586 75.86%
Thyroid receptor binding + 0.5804 58.04%
Glucocorticoid receptor binding + 0.7567 75.67%
Aromatase binding + 0.6327 63.27%
PPAR gamma + 0.8297 82.97%
Honey bee toxicity - 0.6411 64.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9206 92.06%

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 99.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.90% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.44% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.95% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.34% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.51% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.81% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.80% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.79% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.45% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.09% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.08% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.27% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 83.87% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.19% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.18% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.86% 94.33%
CHEMBL5028 O14672 ADAM10 81.88% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.65% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.41% 92.94%

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.
Akebia quinata
Akebia trifoliata

Cross-Links

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PubChem 101427060
NPASS NPC268098
LOTUS LTS0226064
wikiData Q105368655