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Mimonoside C

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 08bf68f4-de09-431e-b16c-5b5053ce915a
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-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-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(COC(C3O)OC4C(C(C(OC4OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(C(C9)O)(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)OC1C(C(C(CO1)O)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3O)OC4C(C(C(OC4OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CCC9(C8CC(C(C9)O)(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)OC1C(C(C(CO1)O)O)O)CO)O)O)O)O)O
InChI InChI=1S/C69H112O34/c1-25-38(75)43(80)48(85)59(93-25)102-54-45(82)42(79)31(20-70)95-62(54)100-53-33(97-56-46(83)40(77)29(72)22-90-56)24-92-58(51(53)88)101-55-50(87)52(99-57-47(84)41(78)30(73)23-91-57)32(21-71)96-61(55)98-37-13-14-66(7)34(65(37,5)6)12-15-68(9)35(66)11-10-27-28-18-64(3,4)36(74)19-69(28,17-16-67(27,68)8)63(89)103-60-49(86)44(81)39(76)26(2)94-60/h10,25-26,28-62,70-88H,11-24H2,1-9H3
InChI Key ZAQBIKQZWUKFJU-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C69H112O34
Molecular Weight 1485.60 g/mol
Exact Mass 1484.7035006 g/mol
Topological Polar Surface Area (TPSA) 531.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -5.62
H-Bond Acceptor 34
H-Bond Donor 19
Rotatable Bonds 16

Synonyms

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Mimonoside C

2D Structure

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2D Structure of Mimonoside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8682 86.82%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7328 73.28%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9100 91.00%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate - 0.5091 50.91%
CYP3A4 substrate + 0.7502 75.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7860 78.60%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7708 77.08%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9500 95.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9564 95.64%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7445 74.45%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding + 0.6568 65.68%
Glucocorticoid receptor binding + 0.7782 77.82%
Aromatase binding + 0.6685 66.85%
PPAR gamma + 0.8247 82.47%
Honey bee toxicity - 0.6228 62.28%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5195 51.95%
Fish aquatic toxicity + 0.9411 94.11%

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 98.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.58% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.30% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.30% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.94% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.35% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 88.66% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.51% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.63% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.06% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.29% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.21% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.97% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.93% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.59% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.99% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.98% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.14% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.72% 95.83%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.24% 97.28%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.12% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 80.01% 92.50%

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 178435
LOTUS LTS0158935
wikiData Q104251102