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Congmunoside XIV

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 05db5d45-3f4c-462a-a2cc-a52be368b743
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name butyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate
SMILES (Canonical) CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
InChI InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3
InChI Key ITUZCAGKIFGPEA-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C57H92O23
Molecular Weight 1145.30 g/mol
Exact Mass 1144.60293918 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 2.80
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Congmunoside XIV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8539 85.39%
Caco-2 - 0.8773 87.73%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8575 85.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7208 72.08%
OATP1B3 inhibitior - 0.3799 37.99%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6026 60.26%
BSEP inhibitior + 0.8999 89.99%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate - 0.5703 57.03%
CYP3A4 substrate + 0.7469 74.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.6349 63.49%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8968 89.68%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7846 78.46%
CYP inhibitory promiscuity - 0.9556 95.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5892 58.92%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.5592 55.92%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7118 71.18%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.9039 90.39%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.8497 84.97%
Acute Oral Toxicity (c) III 0.7630 76.30%
Estrogen receptor binding + 0.7665 76.65%
Androgen receptor binding + 0.7515 75.15%
Thyroid receptor binding + 0.5411 54.11%
Glucocorticoid receptor binding + 0.7899 78.99%
Aromatase binding + 0.6399 63.99%
PPAR gamma + 0.8135 81.35%
Honey bee toxicity - 0.6826 68.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5348 53.48%
Fish aquatic toxicity + 0.9719 97.19%

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 98.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.15% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.85% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.57% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.44% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.66% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.21% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.82% 96.77%
CHEMBL4302 P08183 P-glycoprotein 1 89.34% 92.98%
CHEMBL5255 O00206 Toll-like receptor 4 88.48% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 87.88% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.23% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.19% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.27% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.95% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.83% 95.93%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.43% 91.81%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.41% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.60% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.25% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.92% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.40% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.55% 93.56%

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 73157309
LOTUS LTS0272497
wikiData Q105120314