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Sapinmusaponin P

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 0a352519-5b34-41a4-850f-7565d7bd9080
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(CCC6(C5(C(CC4C3(C)C)O)C)C)C(C)(CCC=C(C)C)O)C)CO)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]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5([C@H](C[C@H]4C3(C)C)O)C)C)[C@@](C)(CCC=C(C)C)O)C)CO)O)O)O)O)O
InChI InChI=1S/C42H72O12/c1-21(2)11-10-16-41(8,50)24-14-18-40(7)23(24)12-13-26-39(6)17-15-29(38(4,5)27(39)19-28(44)42(26,40)9)53-37-35(33(48)31(46)25(20-43)52-37)54-36-34(49)32(47)30(45)22(3)51-36/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-/m0/s1
InChI Key WTZRMMRIVFYQRE-RTDYXZJNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O12
Molecular Weight 769.00 g/mol
Exact Mass 768.50237773 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sapinmusaponin P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7734 77.34%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7358 73.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8001 80.01%
OATP1B3 inhibitior + 0.8280 82.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.5801 58.01%
P-glycoprotein inhibitior + 0.8034 80.34%
P-glycoprotein substrate - 0.6970 69.70%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9174 91.74%
CYP2C9 inhibition - 0.8394 83.94%
CYP2C19 inhibition - 0.9148 91.48%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.8896 88.96%
CYP2C8 inhibition + 0.6692 66.92%
CYP inhibitory promiscuity - 0.9159 91.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6603 66.03%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9109 91.09%
Skin irritation - 0.5364 53.64%
Skin corrosion - 0.9481 94.81%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8108 81.08%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7045 70.45%
skin sensitisation - 0.9023 90.23%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9302 93.02%
Acute Oral Toxicity (c) I 0.5477 54.77%
Estrogen receptor binding + 0.7330 73.30%
Androgen receptor binding + 0.7342 73.42%
Thyroid receptor binding - 0.5812 58.12%
Glucocorticoid receptor binding + 0.6275 62.75%
Aromatase binding + 0.6929 69.29%
PPAR gamma + 0.7288 72.88%
Honey bee toxicity - 0.5708 57.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9339 93.39%

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 98.03% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.37% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.94% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.84% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 91.53% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.11% 97.36%
CHEMBL1951 P21397 Monoamine oxidase A 90.55% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.73% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.61% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.47% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.26% 96.61%
CHEMBL206 P03372 Estrogen receptor alpha 86.83% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 86.68% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.78% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 85.73% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.92% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.91% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.17% 96.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.86% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.68% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.06% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.06% 95.50%
CHEMBL2581 P07339 Cathepsin D 81.85% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.37% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.23% 95.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.04% 93.04%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.00% 89.50%
CHEMBL1977 P11473 Vitamin D receptor 80.87% 99.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.58% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 80.25% 95.38%

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.
Arisaema erubescens
Sapindus mukorossi

Cross-Links

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PubChem 24866793
NPASS NPC112400
LOTUS LTS0083017
wikiData Q105312882