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

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 7d68b7ce-da1a-44b4-bb3d-91955f4366d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 8a-O-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 4-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C
InChI InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(69)42(77-44-39(67)36(64)32(60)25(19-56)74-44)34(62)27(76-46)21-72-43-38(66)35(63)31(59)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,29(50)9-12-52(28,51)5)47(70)78-45-40(68)37(65)33(61)26(20-57)75-45/h7,23-46,55-69H,8-21H2,1-6H3
InChI Key MSUUUZDNCJIIQO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O25
Molecular Weight 1135.20 g/mol
Exact Mass 1134.54581822 g/mol
Topological Polar Surface Area (TPSA) 411.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -3.54
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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

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 - 0.8813 88.13%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8856 88.56%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate - 0.6891 68.91%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.6505 65.05%
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 - 0.9007 90.07%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7510 75.10%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8058 80.58%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding + 0.5292 52.92%
Glucocorticoid receptor binding + 0.7456 74.56%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.8101 81.01%
Honey bee toxicity - 0.7186 71.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5950 59.50%
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 98.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.64% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.58% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.78% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.52% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.20% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.76% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.42% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.34% 92.50%
CHEMBL2581 P07339 Cathepsin D 86.03% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.17% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.15% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.27% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.24% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.14% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.52% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.53% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.24% 96.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.53% 97.36%

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.
Acanthophyllum spinosum
Gypsophila oldhamiana

Cross-Links

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PubChem 72800491
LOTUS LTS0032935
wikiData Q105171437