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[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 cec37937-4f50-4e5f-b6fc-c051adc946de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H86O24/c1-49(2)13-15-54(16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(58)51(4,22-57)29(50)9-12-53(30,52)6)48(70)78-47-42(69)43(77-46-41(68)37(64)33(60)26(19-56)74-46)35(62)28(76-47)21-72-45-40(67)38(65)34(61)27(75-45)20-71-44-39(66)36(63)32(59)25(18-55)73-44/h7,22,24-47,55-56,58-69H,8-21H2,1-6H3
InChI Key JLSIUEOHGXDDEP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O24
Molecular Weight 1119.20 g/mol
Exact Mass 1118.55090361 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -2.86
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] 9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8812 88.12%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9511 95.11%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate - 0.6686 66.86%
CYP3A4 substrate + 0.7164 71.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.6834 68.34%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7879 78.79%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7947 79.47%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding + 0.5712 57.12%
Glucocorticoid receptor binding + 0.7591 75.91%
Aromatase binding + 0.6027 60.27%
PPAR gamma + 0.8133 81.33%
Honey bee toxicity - 0.7156 71.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6255 62.55%
Fish aquatic toxicity + 0.9585 95.85%

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 98.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.69% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.29% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.41% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.80% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.65% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.89% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.22% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.08% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 84.93% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.88% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.85% 92.50%
CHEMBL2581 P07339 Cathepsin D 84.82% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.14% 86.92%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.19% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.73% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.63% 96.90%
CHEMBL5028 O14672 ADAM10 80.57% 97.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.54% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.37% 99.17%

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.
Gypsophila oldhamiana

Cross-Links

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PubChem 75029045
LOTUS LTS0202894
wikiData Q105131034