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[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 31e4fd88-2856-4f24-949b-20567189b38e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-38(35(57)32(54)26(21-51)63-41)65-40-37(59)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-36(58)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3
InChI Key JJYNEDDJGQKKHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 + 0.7499 74.99%
Caco-2 - 0.8854 88.54%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7160 71.60%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.6878 68.78%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate - 0.9221 92.21%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.5968 59.68%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7433 74.33%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9697 96.97%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8205 82.05%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7595 75.95%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding - 0.5880 58.80%
Glucocorticoid receptor binding + 0.6950 69.50%
Aromatase binding + 0.6296 62.96%
PPAR gamma + 0.7667 76.67%
Honey bee toxicity - 0.7102 71.02%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9603 96.03%

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 97.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.89% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.80% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.69% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.56% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.11% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 84.87% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.14% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.66% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.00% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.76% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.06% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.37% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%
CHEMBL5028 O14672 ADAM10 80.19% 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.
Fadogia ancylantha

Cross-Links

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PubChem 75165718
LOTUS LTS0168575
wikiData Q105130054