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Sapimukoside F

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 431b3228-54da-41d2-bf31-c41ed165ab06
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CCOC1C(CC(O1)C=C(C)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)OC9C(C(C(CO9)O)O)O)O)C)C)C
SMILES (Isomeric) CCO[C@@H]1[C@@H](C[C@@H](O1)C=C(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)C)C)C
InChI InChI=1S/C54H88O20/c1-10-65-46-27(20-26(69-46)19-24(2)3)28-13-17-54(9)30-11-12-34-51(5,6)35(15-16-52(34,7)29(30)14-18-53(28,54)8)71-50-45(44(39(61)33(21-55)70-50)73-48-41(63)38(60)32(57)23-67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,25-29,31-50,55-64H,10,12-18,20-23H2,1-9H3/t25-,26-,27-,28-,29-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1
InChI Key LXIZCUWZTRHPNW-FNDXEUTKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H88O20
Molecular Weight 1057.30 g/mol
Exact Mass 1056.58689519 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sapimukoside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9053 90.53%
Caco-2 - 0.8843 88.43%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7735 77.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8119 81.19%
OATP1B3 inhibitior + 0.8951 89.51%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9474 94.74%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate + 0.6153 61.53%
CYP3A4 substrate + 0.7495 74.95%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.7647 76.47%
CYP2C9 inhibition - 0.8364 83.64%
CYP2C19 inhibition - 0.8814 88.14%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.9025 90.25%
CYP2C8 inhibition + 0.8061 80.61%
CYP inhibitory promiscuity - 0.8277 82.77%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5120 51.20%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.5791 57.91%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8344 83.44%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9023 90.23%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8091 80.91%
Acute Oral Toxicity (c) I 0.4294 42.94%
Estrogen receptor binding + 0.8149 81.49%
Androgen receptor binding + 0.7509 75.09%
Thyroid receptor binding + 0.5188 51.88%
Glucocorticoid receptor binding + 0.7386 73.86%
Aromatase binding + 0.6205 62.05%
PPAR gamma + 0.7957 79.57%
Honey bee toxicity - 0.5660 56.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9661 96.61%

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 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.12% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.11% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.13% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.10% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.00% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.28% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.66% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.13% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.99% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.75% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.73% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.72% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.17% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.95% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 80.57% 98.95%

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 101412374
NPASS NPC165962
LOTUS LTS0016209
wikiData Q105158874