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6-[[4,4,6a,6b,11,11,14b-Heptamethyl-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]-3,5-dihydroxy-4-[2-methoxy-1-(2-methoxy-2-oxoethoxy)-2-oxoethoxy]oxane-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 c6031b6c-fb36-48e0-81ae-a92fc54f6fa8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[4,4,6a,6b,11,11,14b-heptamethyl-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]-3,5-dihydroxy-4-[2-methoxy-1-(2-methoxy-2-oxoethoxy)-2-oxoethoxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)OC)OCC(=O)OC)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)OC)OCC(=O)OC)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI InChI=1S/C48H74O19/c1-43(2)16-18-48(42(59)67-39-32(53)31(52)30(51)25(21-49)63-39)19-17-46(6)23(24(48)20-43)10-11-27-45(5)14-13-28(44(3,4)26(45)12-15-47(27,46)7)64-40-34(55)35(33(54)36(66-40)37(56)57)65-41(38(58)61-9)62-22-29(50)60-8/h10,24-28,30-36,39-41,49,51-55H,11-22H2,1-9H3,(H,56,57)
InChI Key GRYXKVCXNLLBSZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74O19
Molecular Weight 955.10 g/mol
Exact Mass 954.48243013 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.12
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-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]-3,5-dihydroxy-4-[2-methoxy-1-(2-methoxy-2-oxoethoxy)-2-oxoethoxy]oxane-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 + 0.7095 70.95%
Caco-2 - 0.8674 86.74%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7584 75.84%
OATP1B3 inhibitior - 0.3603 36.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9163 91.63%
P-glycoprotein inhibitior + 0.7549 75.49%
P-glycoprotein substrate - 0.5601 56.01%
CYP3A4 substrate + 0.7336 73.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.9142 91.42%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8810 88.10%
CYP2C8 inhibition + 0.7933 79.33%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.6660 66.60%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6998 69.98%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8697 86.97%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.8733 87.33%
Acute Oral Toxicity (c) III 0.7305 73.05%
Estrogen receptor binding + 0.7770 77.70%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding + 0.5307 53.07%
Glucocorticoid receptor binding + 0.7794 77.94%
Aromatase binding + 0.6188 61.88%
PPAR gamma + 0.8042 80.42%
Honey bee toxicity - 0.6696 66.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9479 94.79%

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 98.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.12% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.84% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.45% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.24% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.09% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 87.65% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.18% 96.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.14% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.36% 100.00%
CHEMBL5028 O14672 ADAM10 84.45% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.95% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.24% 85.30%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.11% 94.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.21% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.19% 91.19%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.59% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.17% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.16% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 80.14% 98.10%

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.
Achyranthes bidentata

Cross-Links

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PubChem 73015389
LOTUS LTS0208605
wikiData Q105016889