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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] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 2f48280d-782d-47e9-b28e-4440e704b4ec
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] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)
SMILES (Isomeric)
InChI InChI=1S/C59H96O26/c1-23-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)22-77-49-46(74)42(70)47(29(20-61)80-49)83-50-43(71)39(67)35(63)25(3)78-50)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(36(64)27(62)21-76-53)84-51-44(72)40(68)37(65)28(19-60)79-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3
InChI Key RBHUUAYHMVGZHI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O26
Molecular Weight 1221.40 g/mol
Exact Mass 1220.61898316 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -2.69
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 13

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] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 - 0.8793 87.93%
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 + 0.8279 82.79%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8665 86.65%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7429 74.29%
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 + 0.7698 76.98%
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 - 0.8996 89.96%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7391 73.91%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
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 - 0.9616 96.16%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7984 79.84%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding + 0.6163 61.63%
Glucocorticoid receptor binding + 0.7892 78.92%
Aromatase binding + 0.6669 66.69%
PPAR gamma + 0.8323 83.23%
Honey bee toxicity - 0.6167 61.67%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5205 52.05%
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 98.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.76% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 94.86% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.32% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.99% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.57% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.14% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.60% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.99% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.00% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.49% 92.50%
CHEMBL5028 O14672 ADAM10 84.00% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.46% 86.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.06% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.72% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.00% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.00% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.52% 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 85364960
LOTUS LTS0274790
wikiData Q105272053