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Yemuoside I

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 2cb27778-7e33-48c2-b98e-9f129a719a45
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
InChI InChI=1S/C57H90O25/c1-23-10-15-57(52(72)82-49-43(70)40(67)38(65)30(78-49)22-75-47-42(69)39(66)37(64)29(19-58)77-47)17-16-55(6)25(26(57)18-23)8-9-32-54(5)13-12-33(53(3,4)31(54)11-14-56(32,55)7)79-51-46(36(63)28(60)21-74-51)81-50-44(71)45(34(61)24(2)76-50)80-48-41(68)35(62)27(59)20-73-48/h8,24,26-51,58-71H,1,9-22H2,2-7H3
InChI Key CWYDMOYGICDOJV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C57H90O25
Molecular Weight 1175.30 g/mol
Exact Mass 1174.57711835 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.38
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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137682-17-8
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
3-O-(alpha-L-Arabinopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl)-30-noroleana-12,20(29)-dien-28-oic acid 28-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester
30-Noroleana-12,20(29)-dien-28-oic-acid, 3-((O-alpha-L-arabinopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-

2D Structure

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2D Structure of Yemuoside I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7709 77.09%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7842 78.42%
OATP1B3 inhibitior - 0.5076 50.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8404 84.04%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.5329 53.29%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8823 88.23%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.7764 77.64%
CYP inhibitory promiscuity - 0.9674 96.74%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.5881 58.81%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7711 77.11%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.9217 92.17%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.7671 76.71%
Androgen receptor binding + 0.7411 74.11%
Thyroid receptor binding + 0.5781 57.81%
Glucocorticoid receptor binding + 0.7670 76.70%
Aromatase binding + 0.6756 67.56%
PPAR gamma + 0.8107 81.07%
Honey bee toxicity - 0.6514 65.14%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9697 96.97%

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 99.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.81% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.61% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.53% 97.36%
CHEMBL233 P35372 Mu opioid receptor 92.57% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.80% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 87.40% 98.10%
CHEMBL5028 O14672 ADAM10 87.01% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.93% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.89% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.44% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.20% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.61% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.85% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.09% 94.33%

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.
Stauntonia chinensis

Cross-Links

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PubChem 195850
LOTUS LTS0261259
wikiData Q104971667