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4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-formyl-10-hydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

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 c0e3c4f3-ef4a-41ba-9220-13b160051103
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-formyl-10-hydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)(C)C(=O)O)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)(C)C(=O)O)O)O)O)CO)O)O)O
InChI InChI=1S/C48H74O20/c1-21-29(52)31(54)34(57)39(64-21)67-37-24(18-49)65-38(36(59)33(37)56)63-19-25-30(53)32(55)35(58)40(66-25)68-42(62)48-15-13-43(2,41(60)61)17-23(48)22-7-8-27-44(3)11-10-28(51)45(4,20-50)26(44)9-12-47(27,6)46(22,5)14-16-48/h7,20-21,23-40,49,51-59H,8-19H2,1-6H3,(H,60,61)
InChI Key MJFIODRAIHYWMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74O20
Molecular Weight 971.10 g/mol
Exact Mass 970.47734475 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.59
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-formyl-10-hydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6935 69.35%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8439 84.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior - 0.3315 33.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5298 52.98%
BSEP inhibitior + 0.9481 94.81%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8749 87.49%
CYP3A4 inhibition - 0.8440 84.40%
CYP2C9 inhibition - 0.9283 92.83%
CYP2C19 inhibition - 0.9358 93.58%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition + 0.7387 73.87%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6071 60.71%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.5279 52.79%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7347 73.47%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9251 92.51%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8408 84.08%
Acute Oral Toxicity (c) III 0.7253 72.53%
Estrogen receptor binding + 0.8245 82.45%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding + 0.5142 51.42%
Glucocorticoid receptor binding + 0.7357 73.57%
Aromatase binding + 0.6113 61.13%
PPAR gamma + 0.8134 81.34%
Honey bee toxicity - 0.6536 65.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity + 0.9440 94.40%

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 98.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.44% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.43% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.91% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.27% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.39% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.83% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.70% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.57% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.29% 95.93%
CHEMBL2581 P07339 Cathepsin D 84.80% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.39% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.49% 90.17%
CHEMBL5028 O14672 ADAM10 82.83% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.42% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.84% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.15% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.61% 95.89%

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.
Panax japonicus

Cross-Links

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PubChem 73020535
LOTUS LTS0214374
wikiData Q105165376