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Prosapogenin 10

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 0f3120ef-e4ab-4764-bdc2-998f517a981a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]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)OC(C)(CCC=C(CO)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)O
InChI InChI=1S/C86H138O43/c1-13-82(9,129-76-64(109)55(100)48(93)32(2)115-76)20-14-15-35(26-87)70(111)122-47-25-86(79(112)128-78-69(59(104)52(97)40(28-89)120-78)127-75-65(110)67(125-74-63(108)56(101)51(96)39(27-88)118-74)66(34(4)117-75)124-73-61(106)53(98)41(29-90)119-73)37(23-80(47,5)6)36-16-17-44-83(10)21-19-46(81(7,8)43(83)18-22-84(44,11)85(36,12)24-45(86)92)123-72-62(107)57(102)54(99)42(121-72)31-114-77-68(58(103)49(94)33(3)116-77)126-71-60(105)50(95)38(91)30-113-71/h13,15-16,32-34,37-69,71-78,87-110H,1,14,17-31H2,2-12H3/b35-15+/t32-,33-,34+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1
InChI Key XSYZYNNFQKBTTB-JUWYEDLKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C86H138O43
Molecular Weight 1860.00 g/mol
Exact Mass 1858.8611830 g/mol
Topological Polar Surface Area (TPSA) 677.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -7.25
H-Bond Acceptor 43
H-Bond Donor 24
Rotatable Bonds 27

Synonyms

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CHEMBL506394

2D Structure

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2D Structure of Prosapogenin 10

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8249 82.49%
Caco-2 - 0.8578 85.78%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8531 85.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7231 72.31%
OATP1B3 inhibitior + 0.8176 81.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9641 96.41%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.7492 74.92%
CYP3A4 substrate + 0.7591 75.91%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.7537 75.37%
CYP2C9 inhibition - 0.8161 81.61%
CYP2C19 inhibition - 0.9031 90.31%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9015 90.15%
CYP2C8 inhibition + 0.8368 83.68%
CYP inhibitory promiscuity - 0.9487 94.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5007 50.07%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8958 89.58%
Skin irritation + 0.5192 51.92%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7621 76.21%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8829 88.29%
Acute Oral Toxicity (c) III 0.6807 68.07%
Estrogen receptor binding + 0.5577 55.77%
Androgen receptor binding + 0.7652 76.52%
Thyroid receptor binding + 0.7629 76.29%
Glucocorticoid receptor binding + 0.8284 82.84%
Aromatase binding + 0.7524 75.24%
PPAR gamma + 0.8028 80.28%
Honey bee toxicity - 0.5946 59.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9841 98.41%

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 99.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.50% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.84% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.12% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.50% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.00% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.73% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.68% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.18% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.45% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.09% 89.00%
CHEMBL233 P35372 Mu opioid receptor 90.00% 97.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.66% 85.31%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.83% 83.57%
CHEMBL5028 O14672 ADAM10 88.27% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.06% 95.56%
CHEMBL325 Q13547 Histone deacetylase 1 87.77% 95.92%
CHEMBL2581 P07339 Cathepsin D 87.33% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 86.47% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.21% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.83% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.23% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 82.91% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.88% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.75% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.03% 92.94%
CHEMBL1871 P10275 Androgen Receptor 81.86% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.57% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.36% 95.00%

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.
Albizia julibrissin

Cross-Links

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PubChem 44566623
NPASS NPC183816
ChEMBL CHEMBL506394
LOTUS LTS0034164
wikiData Q105341375