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[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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 157d16a8-ec13-4366-bcd5-0b9d257ac8e5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86O22/c1-22-10-15-52(48(67)75-47-41(65)37(61)35(59)28(72-47)20-69-44-42(66)38(62)43(27(18-54)71-44)74-46-40(64)36(60)33(57)24(3)70-46)16-17-53(21-55)25(32(52)23(22)2)8-9-30-50(6)13-12-31(49(4,5)29(50)11-14-51(30,53)7)73-45-39(63)34(58)26(56)19-68-45/h8,22-24,26-47,54-66H,9-21H2,1-7H3
InChI Key GJYZUWYMGVAEKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O22
Molecular Weight 1075.20 g/mol
Exact Mass 1074.56107437 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.54
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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 - 0.8844 88.44%
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 + 0.8183 81.83%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8509 85.09%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.5518 55.18%
CYP3A4 substrate + 0.7420 74.20%
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 + 0.7640 76.40%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7454 74.54%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8043 80.43%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9698 96.98%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8342 83.42%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding + 0.5590 55.90%
Glucocorticoid receptor binding + 0.7498 74.98%
Aromatase binding + 0.6484 64.84%
PPAR gamma + 0.8329 83.29%
Honey bee toxicity - 0.6049 60.49%
Biodegradation - 0.6750 67.50%
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 98.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.85% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.14% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.83% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.49% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.96% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.70% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.38% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.80% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.42% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.71% 100.00%
CHEMBL5028 O14672 ADAM10 84.59% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.48% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.94% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.66% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.46% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.29% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.11% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.98% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163025122
LOTUS LTS0172357
wikiData Q105009637