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Saponin Pl3

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 21a09735-fe9e-4c97-93a1-629fa3e1f08a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,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-2,2,6a,6b,9,9,12a-heptamethyl-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)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)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]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)C)C)C)C(=O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)C)C)O)O)O)O)O
InChI InChI=1S/C59H96O25/c1-24-34(63)39(68)42(71)48(76-24)81-45-38(67)30(22-61)79-52(47(45)83-50-44(73)41(70)37(66)29(21-60)78-50)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)80-51-46(36(65)28(62)23-75-51)82-49-43(72)40(69)35(64)25(2)77-49/h10,24-25,27-52,60-73H,11-23H2,1-9H3/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+,56-,57+,58+,59-/m0/s1
InChI Key BDYNJUHCBBNLKK-KXHZANHWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O25
Molecular Weight 1205.40 g/mol
Exact Mass 1204.62406854 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.52
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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Saponin Pl3
Tauroside St-G2
Olean-12-en-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-
Hedera-saponin-B
DTXSID00189824

2D Structure

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2D Structure of Saponin Pl3

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 - 0.8816 88.16%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7240 72.40%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8947 89.47%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate - 0.6886 68.86%
CYP3A4 substrate + 0.7334 73.34%
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 + 0.6976 69.76%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7473 74.73%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9394 93.94%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding + 0.5731 57.31%
Glucocorticoid receptor binding + 0.7690 76.90%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.8143 81.43%
Honey bee toxicity - 0.6560 65.60%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5500 55.00%
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 98.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.28% 97.36%
CHEMBL2581 P07339 Cathepsin D 92.55% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.29% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.73% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.41% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.09% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.09% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.87% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.65% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 81.27% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.91% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.91% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.49% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.39% 99.17%
CHEMBL5028 O14672 ADAM10 80.27% 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.
Hedera colchica

Cross-Links

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PubChem 56842417
LOTUS LTS0237415
wikiData Q72481100