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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 17946eb6-9b9a-4585-bb86-50c268507dab
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C48H78O19/c1-43(2)14-15-48(42(61)67-40-37(60)34(57)31(54)24(19-50)63-40)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-41-38(35(58)32(55)25(20-51)64-41)66-39-36(59)33(56)30(53)23(18-49)62-39/h8,22-41,49-60H,9-20H2,1-7H3
InChI Key VDLZBNZYXLJBRB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 1.90
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 + 0.7891 78.91%
Caco-2 - 0.8917 89.17%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3802 38.02%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.4685 46.85%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate - 0.8266 82.66%
CYP3A4 substrate + 0.7219 72.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6298 62.98%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8524 85.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7049 70.49%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9473 94.73%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8548 85.48%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7886 78.86%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding - 0.5928 59.28%
Glucocorticoid receptor binding + 0.6932 69.32%
Aromatase binding + 0.6197 61.97%
PPAR gamma + 0.7898 78.98%
Honey bee toxicity - 0.7044 70.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5505 55.05%
Fish aquatic toxicity + 0.9411 94.11%

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 97.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.00% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.69% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.43% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.64% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.20% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.74% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.32% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.85% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.96% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.54% 89.00%

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.
Eclipta prostrata

Cross-Links

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PubChem 74177084
LOTUS LTS0244994
wikiData Q105284244