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Astrantiasaponin

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 1bb80319-9b90-47d0-95c2-16f1e5876eaf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C)O)O)O)O)O
InChI InChI=1S/C59H96O26/c1-24-34(63)39(68)44(73)49(78-24)83-46-36(65)28(62)21-76-51(46)82-33-12-13-55(5)31(56(33,6)23-61)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,18-16-57(26,58)7)53(75)85-52-47(84-50-45(74)40(69)35(64)25(2)79-50)42(71)38(67)30(81-52)22-77-48-43(72)41(70)37(66)29(20-60)80-48/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
InChI Key AQNHCSOPJCSSPT-POIOSWOMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O26
Molecular Weight 1221.40 g/mol
Exact Mass 1220.61898316 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.54
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

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(-)-Astrantiasaponin

2D Structure

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2D Structure of Astrantiasaponin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8807 88.07%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9145 91.45%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9162 91.62%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate - 0.5432 54.32%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7313 73.13%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7652 76.52%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8432 84.32%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7761 77.61%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding + 0.6030 60.30%
Glucocorticoid receptor binding + 0.7908 79.08%
Aromatase binding + 0.6667 66.67%
PPAR gamma + 0.8309 83.09%
Honey bee toxicity - 0.6684 66.84%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.9411 94.11%

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 98.40% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.34% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.32% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.48% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.38% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.80% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.67% 86.92%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.24% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.71% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.92% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.77% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.19% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL5028 O14672 ADAM10 83.91% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.08% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.73% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 80.70% 92.50%

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.
Elattostachys apetala

Cross-Links

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PubChem 163057396
LOTUS LTS0232834
wikiData Q104916941