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3,4-Dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

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 b9d135cd-2f74-4ca9-a6f8-fe65802ed529
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C47H74O19/c1-42(2)13-15-47(41(60)66-39-34(57)30(53)29(52)24(18-48)62-39)16-14-45(5)21(22(47)17-42)7-8-26-43(3)11-10-27(44(4,20-49)25(43)9-12-46(26,45)6)63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)23(50)19-61-38/h7,22-36,38-40,48-57H,8-20H2,1-6H3,(H,58,59)
InChI Key QXSDGKCAECXLFI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H74O19
Molecular Weight 943.10 g/mol
Exact Mass 942.48243013 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.60
Atomic LogP (AlogP) -0.16
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4-Dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8899 88.99%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.6926 69.26%
P-glycoprotein inhibitior + 0.7520 75.20%
P-glycoprotein substrate - 0.6789 67.89%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7516 75.16%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7136 71.36%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8692 86.92%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7962 79.62%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding - 0.6088 60.88%
Glucocorticoid receptor binding + 0.7359 73.59%
Aromatase binding + 0.6371 63.71%
PPAR gamma + 0.7985 79.85%
Honey bee toxicity - 0.6913 69.13%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9585 95.85%

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 97.47% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.60% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.64% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.36% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.34% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.60% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.46% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.13% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.40% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.70% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 82.15% 92.50%
CHEMBL5028 O14672 ADAM10 82.02% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.49% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.18% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.84% 95.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.11% 91.07%

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.
Climacoptera turcomanica
Dumasia truncata

Cross-Links

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PubChem 162917702
LOTUS LTS0071327
wikiData Q105229859