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Phytolaccasaponin N-5

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 bbffe630-06b9-4cac-85bb-1c71f1ae171f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C(=O)OC
SMILES (Isomeric) C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)OC
InChI InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-41(68)38(65)34(61)27(20-57)75-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)77-46-42(78-44-40(67)37(64)33(60)26(19-56)74-44)35(62)28(21-72-46)76-43-39(66)36(63)32(59)25(18-55)73-43/h7,24-46,55-68H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51-,52+,53+,54-/m0/s1
InChI Key FYUHPQSPQGONJB-BLQATLLPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H86O25
Molecular Weight 1135.20 g/mol
Exact Mass 1134.54581822 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -3.27
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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CHEMBL437411

2D Structure

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2D Structure of Phytolaccasaponin N-5

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6450 64.50%
Caco-2 - 0.8783 87.83%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8410 84.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8400 84.00%
OATP1B3 inhibitior - 0.2591 25.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5021 50.21%
BSEP inhibitior + 0.8996 89.96%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate - 0.5740 57.40%
CYP3A4 substrate + 0.7420 74.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9325 93.25%
CYP2C9 inhibition - 0.9274 92.74%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9549 95.49%
CYP1A2 inhibition - 0.8851 88.51%
CYP2C8 inhibition + 0.7396 73.96%
CYP inhibitory promiscuity - 0.9658 96.58%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.6260 62.60%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7645 76.45%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9199 91.99%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.5465 54.65%
Acute Oral Toxicity (c) III 0.6420 64.20%
Estrogen receptor binding + 0.7585 75.85%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.5551 55.51%
Glucocorticoid receptor binding + 0.7651 76.51%
Aromatase binding + 0.6366 63.66%
PPAR gamma + 0.8021 80.21%
Honey bee toxicity - 0.6641 66.41%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9298 92.98%

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 98.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.60% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.32% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.09% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.21% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.60% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.65% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.53% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.71% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.41% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.20% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.65% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.49% 97.33%
CHEMBL5028 O14672 ADAM10 83.30% 97.50%
CHEMBL2581 P07339 Cathepsin D 82.57% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 82.22% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.94% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.86% 96.90%

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.
Phytolacca americana

Cross-Links

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PubChem 24770225
NPASS NPC309714
LOTUS LTS0232744
wikiData Q105004736