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Congmunoside XIII

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 f500e7e3-75d3-4c47-8eb4-54636325f6d1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
InChI InChI=1S/C71H116O37/c1-66(2)14-16-71(65(94)108-62-53(92)48(87)42(81)34(103-62)25-97-59-50(89)45(84)39(78)30(20-73)99-59)17-15-69(6)26(27(71)18-66)8-9-36-68(5)12-11-37(67(3,4)35(68)10-13-70(36,69)7)104-64-57(107-61-52(91)47(86)41(80)33(102-61)24-96-58-49(88)44(83)38(77)29(19-72)98-58)55(28(76)23-95-64)105-63-54(93)56(43(82)32(22-75)101-63)106-60-51(90)46(85)40(79)31(21-74)100-60/h8,27-64,72-93H,9-25H2,1-7H3
InChI Key BIHRHVZSOZTEPC-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C71H116O37
Molecular Weight 1561.70 g/mol
Exact Mass 1560.7195446 g/mol
Topological Polar Surface Area (TPSA) 591.00 Ų
XlogP -4.90
Atomic LogP (AlogP) -7.92
H-Bond Acceptor 37
H-Bond Donor 22
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Congmunoside XIII

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 - 0.8685 86.85%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7922 79.22%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9161 91.61%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate - 0.6599 65.99%
CYP3A4 substrate + 0.7356 73.56%
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 + 0.7196 71.96%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7627 76.27%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8452 84.52%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7469 74.69%
Androgen receptor binding + 0.7468 74.68%
Thyroid receptor binding + 0.6503 65.03%
Glucocorticoid receptor binding + 0.7774 77.74%
Aromatase binding + 0.6610 66.10%
PPAR gamma + 0.8100 81.00%
Honey bee toxicity - 0.6679 66.79%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5155 51.55%
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 98.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.06% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.56% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.14% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.34% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 87.65% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 87.46% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.34% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.78% 86.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.63% 83.57%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.08% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.72% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.51% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.39% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.18% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.11% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.39% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.98% 97.36%
CHEMBL5028 O14672 ADAM10 80.31% 97.50%

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.
Aralia elata

Cross-Links

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PubChem 131752641
LOTUS LTS0033761
wikiData Q104936493