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[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 99fc7d4a-93bb-459f-9295-ad8a329302fb
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-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O
InChI InChI=1S/C52H84O21/c1-22-10-15-52(47(65)73-45-40(64)37(61)35(59)28(19-54)69-45)17-16-50(6)24(32(52)23(22)2)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-42(72-43-38(62)33(57)25(55)20-66-43)41(26(56)21-67-46)71-44-39(63)36(60)34(58)27(18-53)68-44/h8,22-23,25-46,53-64H,9-21H2,1-7H3
InChI Key HYSRWEMKEPVXRC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O21
Molecular Weight 1045.20 g/mol
Exact Mass 1044.55050968 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.90
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 10

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-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 - 0.8877 88.77%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7596 75.96%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7684 76.84%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate - 0.6439 64.39%
CYP3A4 substrate + 0.7352 73.52%
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 + 0.7138 71.38%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7492 74.92%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
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 - 0.9108 91.08%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7971 79.71%
Androgen receptor binding + 0.7502 75.02%
Thyroid receptor binding - 0.5410 54.10%
Glucocorticoid receptor binding + 0.7326 73.26%
Aromatase binding + 0.6350 63.50%
PPAR gamma + 0.7988 79.88%
Honey bee toxicity - 0.6467 64.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5145 51.45%
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 97.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.87% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.21% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.15% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 85.98% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.64% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.60% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.50% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.91% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.43% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.08% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.99% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.45% 100.00%
CHEMBL5028 O14672 ADAM10 81.87% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.70% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.40% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.21% 97.14%

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.
Aralia decaisneana

Cross-Links

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PubChem 73073522
LOTUS LTS0060433
wikiData Q105035457