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[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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 170672e4-54ba-4b6b-b42a-b4c687d6f559
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
InChI InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-47-43(68)39(64)35(60)28(75-47)22-71-45-41(66)37(62)33(58)26(20-56)73-45)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)76-46-42(67)38(63)34(59)27(74-46)21-70-44-40(65)36(61)32(57)25(19-55)72-44/h8,24-47,55-68H,9-22H2,1-7H3
InChI Key FUKCUDXOUWPKHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -2.04
H-Bond Acceptor 23
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 [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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 + 0.7499 74.99%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7802 78.02%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7384 73.84%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate - 0.8614 86.14%
CYP3A4 substrate + 0.7129 71.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.6371 63.71%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7395 73.95%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9322 93.22%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8040 80.40%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7758 77.58%
Androgen receptor binding + 0.7432 74.32%
Thyroid receptor binding - 0.4901 49.01%
Glucocorticoid receptor binding + 0.7366 73.66%
Aromatase binding + 0.6528 65.28%
PPAR gamma + 0.7944 79.44%
Honey bee toxicity - 0.7278 72.78%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.9603 96.03%

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 98.18% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.98% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 87.89% 92.50%
CHEMBL2581 P07339 Cathepsin D 87.20% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.56% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.53% 96.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.98% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.78% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.45% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.34% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.68% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.53% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.28% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.78% 86.33%

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.
Gymnema sylvestre

Cross-Links

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PubChem 78407183
LOTUS LTS0112487
wikiData Q105001805