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Phytolaccasaponin N-4

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 e0fc7c2f-8ecf-4d6e-ab26-327c74187a51
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,10R,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-2,4a-dicarboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(=O)C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)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(=O)[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)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC
InChI InChI=1S/C48H74O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22,24-40,49-51,53-60H,8-20H2,1-6H3/t22-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1
InChI Key ODARBAYTGJLCBX-WOSKTBFYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H74O21
Molecular Weight 987.10 g/mol
Exact Mass 986.47225936 g/mol
Topological Polar Surface Area (TPSA) 338.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.92
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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CHEMBL402231

2D Structure

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2D Structure of Phytolaccasaponin N-4

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 - 0.8773 87.73%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8410 84.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8016 80.16%
OATP1B3 inhibitior - 0.2591 25.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5021 50.21%
BSEP inhibitior + 0.9269 92.69%
P-glycoprotein inhibitior + 0.7500 75.00%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
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 + 0.7166 71.66%
CYP inhibitory promiscuity - 0.9658 96.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.6260 62.60%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7981 79.81%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9199 91.99%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.6562 65.62%
Acute Oral Toxicity (c) III 0.6420 64.20%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7556 75.56%
Thyroid receptor binding - 0.5091 50.91%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.6176 61.76%
PPAR gamma + 0.8055 80.55%
Honey bee toxicity - 0.6660 66.60%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6100 61.00%
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 99.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.01% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 96.89% 83.82%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.35% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.93% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.99% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.23% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.33% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.92% 94.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.77% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.23% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.90% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.19% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.03% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.80% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.78% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.73% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.92% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.89% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.13% 96.90%
CHEMBL5028 O14672 ADAM10 80.06% 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.
Phytolacca americana

Cross-Links

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PubChem 24770164
NPASS NPC109588
LOTUS LTS0127366
wikiData Q105189700