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2-[2-[[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]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic 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 4f208444-fc06-4aac-a2d2-127461ada4e1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[2-[[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]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid
SMILES (Canonical) CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)OC(C(=O)O)OCC(=O)OC)O
SMILES (Isomeric) CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)OC(C(=O)O)OCC(=O)OC)O
InChI InChI=1S/C51H80O19/c1-10-11-22-64-41(61)39-36(57)38(68-44(40(59)60)65-25-32(53)63-9)37(58)43(69-39)67-31-15-16-48(6)29(47(31,4)5)14-17-50(8)30(48)13-12-26-27-23-46(2,3)18-20-51(27,21-19-49(26,50)7)45(62)70-42-35(56)34(55)33(54)28(24-52)66-42/h12,27-31,33-39,42-44,52,54-58H,10-11,13-25H2,1-9H3,(H,59,60)
InChI Key SZEQSAPRFOQTFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H80O19
Molecular Weight 997.20 g/mol
Exact Mass 996.52938032 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[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]-6-butoxycarbonyl-3,5-dihydroxyoxan-4-yl]oxy-2-(2-methoxy-2-oxoethoxy)acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8171 81.71%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8623 86.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7480 74.80%
OATP1B3 inhibitior - 0.2936 29.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8957 89.57%
P-glycoprotein inhibitior + 0.7523 75.23%
P-glycoprotein substrate + 0.5608 56.08%
CYP3A4 substrate + 0.7440 74.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8015 80.15%
CYP2C9 inhibition - 0.8538 85.38%
CYP2C19 inhibition - 0.8580 85.80%
CYP2D6 inhibition - 0.9367 93.67%
CYP1A2 inhibition - 0.8852 88.52%
CYP2C8 inhibition + 0.8157 81.57%
CYP inhibitory promiscuity - 0.9344 93.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5904 59.04%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.6486 64.86%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6724 67.24%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8447 84.47%
skin sensitisation - 0.8986 89.86%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7625 76.25%
Acute Oral Toxicity (c) III 0.6964 69.64%
Estrogen receptor binding + 0.7727 77.27%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding + 0.5358 53.58%
Glucocorticoid receptor binding + 0.7830 78.30%
Aromatase binding + 0.6380 63.80%
PPAR gamma + 0.8130 81.30%
Honey bee toxicity - 0.6899 68.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5352 53.52%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.35% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.86% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.81% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.77% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.07% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.04% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.50% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.87% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 89.85% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.08% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 88.37% 83.82%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.44% 96.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.07% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.93% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.41% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.31% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.80% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.73% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.15% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.04% 92.62%
CHEMBL5028 O14672 ADAM10 80.99% 97.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.87% 94.97%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.58% 91.81%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.25% 94.08%

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 73006215
LOTUS LTS0132172
wikiData Q105264082