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Mimonoside A

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 57fd6752-897d-4bc5-b249-0bb330b13f04
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3,4,5-trihydroxy-6-methyloxan-2-yl) 10-[3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]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)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4C(C(C(OC4OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(CC9)(C)C)C(=O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)CO)OC1C(C(C(CO1)O)O)O)O)C1C(C(C(CO1)O)O)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)OC4C(C(C(OC4OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(CC9)(C)C)C(=O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)CO)OC1C(C(C(CO1)O)O)O)O)C1C(C(C(CO1)O)O)O)O)CO)O)O)O)O)O
InChI InChI=1S/C69H112O33/c1-25-36(74)41(79)46(84)58(92-25)100-55-44(82)40(78)31(21-70)94-62(55)98-52-49(87)54(53-43(81)38(76)29(72)23-90-53)99-60(50(52)88)101-56-48(86)51(97-57-45(83)39(77)30(73)24-91-57)32(22-71)95-61(56)96-35-13-14-66(7)33(65(35,5)6)12-15-68(9)34(66)11-10-27-28-20-64(3,4)16-18-69(28,19-17-67(27,68)8)63(89)102-59-47(85)42(80)37(75)26(2)93-59/h10,25-26,28-62,70-88H,11-24H2,1-9H3
InChI Key WJARUDQQRKPGCR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C69H112O33
Molecular Weight 1469.60 g/mol
Exact Mass 1468.7085860 g/mol
Topological Polar Surface Area (TPSA) 521.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -5.20
H-Bond Acceptor 33
H-Bond Donor 19
Rotatable Bonds 15

Synonyms

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135754-97-1
3-O-(((alpha-Rhamnopyranosyl(1-2)-beta-glucopyranosyl-(1-3))-(alpha-arabinopyranosyl-(1-4))-beta-xylopyranosyl-(1-2))-(beta-xylopyranosyl-(1-4))-beta-glucopyranosyl)-28-O-alpha-rhamnopyranosyloleanolic acid
Olean-12-en-28-oic acid, 3-((O-alpha-L-arabinopyranosyl-(1-4)-O-(O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-3))-O-beta-D-xylopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, 6-deoxy-alpha-L-mannopyranosyl ester, (3beta)-

2D Structure

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2D Structure of Mimonoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8403 84.03%
Caco-2 - 0.8689 86.89%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8751 87.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7348 73.48%
OATP1B3 inhibitior - 0.4440 44.40%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.9123 91.23%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate - 0.5497 54.97%
CYP3A4 substrate + 0.7437 74.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition - 0.9217 92.17%
CYP2C9 inhibition - 0.8804 88.04%
CYP2C19 inhibition - 0.9075 90.75%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.9054 90.54%
CYP2C8 inhibition + 0.7595 75.95%
CYP inhibitory promiscuity - 0.9533 95.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6264 62.64%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.6379 63.79%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7908 79.08%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.9625 96.25%
skin sensitisation - 0.8958 89.58%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9603 96.03%
Acute Oral Toxicity (c) III 0.6389 63.89%
Estrogen receptor binding + 0.7364 73.64%
Androgen receptor binding + 0.7449 74.49%
Thyroid receptor binding + 0.6556 65.56%
Glucocorticoid receptor binding + 0.7769 77.69%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.8179 81.79%
Honey bee toxicity - 0.6419 64.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5005 50.05%
Fish aquatic toxicity + 0.9528 95.28%

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 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.42% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.22% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.33% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.68% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.24% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.16% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.33% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.52% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.69% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.68% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.03% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.98% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.97% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.56% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.33% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.49% 86.92%

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.
Mimosa hamata
Mimosa zimapanensis

Cross-Links

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PubChem 164386
LOTUS LTS0044793
wikiData Q105277430