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assamsaponins A

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 17430e21-7173-47ef-a1a0-b0cdcc9d9329
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9S,14bR)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)(C)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1CC(CC2[C@]1([C@@H](C[C@@]3(C2=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C
InChI InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26?,27-,28+,29-,30?,31?,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,48+,49-,50+,51-,53+,54+,55-,56-,57+/m1/s1
InChI Key MHYNEDICVBVDKF-PDZRTEKISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C57H88O25
Molecular Weight 1173.30 g/mol
Exact Mass 1172.56146829 g/mol
Topological Polar Surface Area (TPSA) 397.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -1.55
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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CHEMBL506747

2D Structure

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2D Structure of assamsaponins A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7738 77.38%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9739 97.39%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate + 0.5665 56.65%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate - 0.6097 60.97%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7813 78.13%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6378 63.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7574 75.74%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.7607 76.07%
Thyroid receptor binding + 0.6262 62.62%
Glucocorticoid receptor binding + 0.7822 78.22%
Aromatase binding + 0.6179 61.79%
PPAR gamma + 0.8199 81.99%
Honey bee toxicity - 0.6357 63.57%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9585 95.85%

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 97.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.34% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.49% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.32% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.97% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.61% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.33% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 87.66% 95.93%
CHEMBL2581 P07339 Cathepsin D 87.44% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.70% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.69% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.54% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.32% 97.25%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.91% 89.44%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.28% 91.24%
CHEMBL5028 O14672 ADAM10 83.92% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.31% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.18% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.09% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.37% 96.21%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.26% 94.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.02% 94.33%

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.
Camellia sinensis

Cross-Links

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PubChem 44566253
LOTUS LTS0145821
wikiData Q105164417