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3,4-Dihydroxy-6-[[2-hydroxy-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-trihydroxy-6-(hydroxymethyl)oxan-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 c97621d6-ef3a-44bb-a9a7-8289be68409b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3,4-dihydroxy-6-[[2-hydroxy-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)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(CC(C(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-40-34(60)30(56)28(54)24(18-50)65-40)14-12-46(5)20(21(48)15-43)7-8-26-44(3)16-22(52)37(45(4,19-51)25(44)9-10-47(26,46)6)68-41-36(32(58)31(57)35(66-41)38(61)62)67-39-33(59)29(55)27(53)23(17-49)64-39/h7,21-37,39-41,49-60H,8-19H2,1-6H3,(H,61,62)
InChI Key RCYTWPBJDXLXDG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H76O21
Molecular Weight 989.10 g/mol
Exact Mass 988.48790943 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -1.82
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4-Dihydroxy-6-[[2-hydroxy-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-trihydroxy-6-(hydroxymethyl)oxan-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 - 0.8895 88.95%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.6986 69.86%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate - 0.7097 70.97%
CYP3A4 substrate + 0.7106 71.06%
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 + 0.7328 73.28%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7255 72.55%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6200 62.00%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7986 79.86%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding - 0.5654 56.54%
Glucocorticoid receptor binding + 0.7474 74.74%
Aromatase binding + 0.6341 63.41%
PPAR gamma + 0.8095 80.95%
Honey bee toxicity - 0.7176 71.76%
Biodegradation - 0.7500 75.00%
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 98.58% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.55% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.86% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.23% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.04% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.29% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.30% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.41% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.37% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.93% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.80% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.66% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.62% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.44% 86.33%
CHEMBL2581 P07339 Cathepsin D 81.93% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.80% 91.07%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.69% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.00% 89.00%

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.
Medicago sativa

Cross-Links

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PubChem 162905157
LOTUS LTS0252363
wikiData Q105234072