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[3,4,5-Trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 10-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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 51a314ce-a7cf-400c-9548-b366987ed241
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 10-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(O6)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)COC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(O6)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)COC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O
InChI InChI=1S/C48H70O17/c1-22-10-15-48(42(59)65-41-37(57)35(55)34(54)28(63-41)21-61-39(58)23-18-25(50)32(52)26(51)19-23)17-16-45(5)24(38(48)47(22,7)60)8-9-30-44(4)13-12-31(43(2,3)29(44)11-14-46(30,45)6)64-40-36(56)33(53)27(20-49)62-40/h8,18-19,22,27-31,33-38,40-41,49-57,60H,9-17,20-21H2,1-7H3
InChI Key QDNCKTWNPWTUJE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H70O17
Molecular Weight 919.10 g/mol
Exact Mass 918.46130076 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 8

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-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 10-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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 + 0.8968 89.68%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7172 71.72%
OATP1B3 inhibitior - 0.2814 28.14%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7568 75.68%
P-glycoprotein inhibitior + 0.7520 75.20%
P-glycoprotein substrate - 0.5517 55.17%
CYP3A4 substrate + 0.7311 73.11%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.7992 79.92%
CYP2C9 inhibition - 0.7575 75.75%
CYP2C19 inhibition - 0.8089 80.89%
CYP2D6 inhibition - 0.9102 91.02%
CYP1A2 inhibition - 0.6990 69.90%
CYP2C8 inhibition + 0.7775 77.75%
CYP inhibitory promiscuity - 0.8189 81.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5326 53.26%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.6786 67.86%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.8070 80.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7055 70.55%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7697 76.97%
skin sensitisation - 0.8923 89.23%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9752 97.52%
Acute Oral Toxicity (c) III 0.4902 49.02%
Estrogen receptor binding + 0.7859 78.59%
Androgen receptor binding + 0.7638 76.38%
Thyroid receptor binding + 0.5327 53.27%
Glucocorticoid receptor binding + 0.7668 76.68%
Aromatase binding + 0.6152 61.52%
PPAR gamma + 0.8049 80.49%
Honey bee toxicity - 0.7218 72.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9952 99.52%

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 99.39% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.82% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.13% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 93.68% 92.50%
CHEMBL2581 P07339 Cathepsin D 92.73% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.75% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.15% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 89.12% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.90% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.24% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.06% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.02% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.93% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.65% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.91% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.55% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.02% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 81.69% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.62% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.18% 95.50%

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.
Sanguisorba officinalis

Cross-Links

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PubChem 163032773
LOTUS LTS0187329
wikiData Q105218886