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[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 a202a54f-5f74-4416-9a8d-f0d7e9d25199
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)CO)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)CO)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)CO)O)O)O)O)O
InChI InChI=1S/C58H94O25/c1-24-34(63)39(68)42(71)48(76-24)82-46-40(69)38(67)30(20-59)78-51(46)83-52(73)58-17-15-53(3,4)19-27(58)26-9-10-32-54(5)13-12-33(55(6,23-60)31(54)11-14-57(32,8)56(26,7)16-18-58)79-50-45(37(66)29(62)22-75-50)81-49-43(72)44(35(64)25(2)77-49)80-47-41(70)36(65)28(61)21-74-47/h9,24-25,27-51,59-72H,10-23H2,1-8H3
InChI Key YTZOMFBCPMYCET-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H94O25
Molecular Weight 1191.30 g/mol
Exact Mass 1190.60841848 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -1.91
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 - 0.8783 87.83%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9290 92.90%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate - 0.5669 56.69%
CYP3A4 substrate + 0.7363 73.63%
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 + 0.7226 72.26%
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 - 0.8998 89.98%
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 + 0.7725 77.25%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8816 88.16%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7661 76.61%
Androgen receptor binding + 0.7426 74.26%
Thyroid receptor binding + 0.6068 60.68%
Glucocorticoid receptor binding + 0.7973 79.73%
Aromatase binding + 0.6747 67.47%
PPAR gamma + 0.8356 83.56%
Honey bee toxicity - 0.6812 68.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6350 63.50%
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 98.16% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.36% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.88% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.55% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.64% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.89% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.46% 86.92%
CHEMBL2581 P07339 Cathepsin D 86.31% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.67% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.29% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.99% 97.25%
CHEMBL5028 O14672 ADAM10 82.85% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.27% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.74% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.11% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.06% 95.89%

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.
Elattostachys apetala

Cross-Links

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PubChem 162908536
LOTUS LTS0273940
wikiData Q105362455