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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-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 9d3c182d-f3e4-46f5-903b-f0ce5be6e6b9
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-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H94O28/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3,13-14-58(24,22-62)32(64)16-57(23,56)6)52(76)86-49-44(75)40(71)36(67)27(18-60)80-49)55(30,4)11-10-33(53)83-50-45(85-48-43(74)39(70)35(66)26(17-59)79-48)38(69)29(21-78-50)82-51-46(41(72)37(68)28(19-61)81-51)84-47-42(73)34(65)25(63)20-77-47/h7,24-51,59-75H,8-22H2,1-6H3
InChI Key HIMXMSFZNPTIRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H94O28
Molecular Weight 1239.30 g/mol
Exact Mass 1238.59316234 g/mol
Topological Polar Surface Area (TPSA) 453.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -4.99
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 14

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-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-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 - 0.8787 87.87%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7194 71.94%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9137 91.37%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate - 0.5561 55.61%
CYP3A4 substrate + 0.7520 75.20%
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 + 0.7541 75.41%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7839 78.39%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8619 86.19%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7773 77.73%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.5805 58.05%
Glucocorticoid receptor binding + 0.7571 75.71%
Aromatase binding + 0.6615 66.15%
PPAR gamma + 0.8100 81.00%
Honey bee toxicity - 0.6226 62.26%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5150 51.50%
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 98.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.49% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.15% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.96% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.64% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.20% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.55% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.50% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.35% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.98% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.78% 94.33%
CHEMBL2581 P07339 Cathepsin D 84.40% 98.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.35% 97.28%
CHEMBL226 P30542 Adenosine A1 receptor 84.23% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 83.53% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.72% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.33% 89.00%
CHEMBL5028 O14672 ADAM10 80.35% 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.
Ardisia crenata

Cross-Links

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PubChem 85092319
LOTUS LTS0113600
wikiData Q105028917