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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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[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 6bf4d475-a74f-4e0c-b947-f2f2a838ca00
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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)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)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-38(65)39(73-44-36(63)33(60)30(57)24(19-54)69-44)40(41(75-46)42(66)67)74-43-35(62)32(59)26(21-56)70-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)
InChI Key ZVGISQJHCGILNM-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O23
Molecular Weight 1089.20 g/mol
Exact Mass 1088.54033892 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -1.30
H-Bond Acceptor 22
H-Bond Donor 13
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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[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 + 0.8106 81.06%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8938 89.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7081 70.81%
OATP1B3 inhibitior - 0.2400 24.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8647 86.47%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate - 0.8382 83.82%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8885 88.85%
CYP2C9 inhibition - 0.8346 83.46%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.8884 88.84%
CYP2C8 inhibition + 0.6790 67.90%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4933 49.33%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.5513 55.13%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7099 70.99%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.9697 96.97%
skin sensitisation - 0.9110 91.10%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8989 89.89%
Acute Oral Toxicity (c) III 0.7300 73.00%
Estrogen receptor binding + 0.7739 77.39%
Androgen receptor binding + 0.7451 74.51%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7624 76.24%
Aromatase binding + 0.6452 64.52%
PPAR gamma + 0.8031 80.31%
Honey bee toxicity - 0.6954 69.54%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity + 0.9795 97.95%

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 98.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.28% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.40% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.30% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.27% 95.17%
CHEMBL2581 P07339 Cathepsin D 87.96% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.93% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.82% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.52% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.50% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.65% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.85% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.10% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.03% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.64% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.78% 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.
Aralia elata
Panax stipuleanatus

Cross-Links

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PubChem 74029835
LOTUS LTS0004261
wikiData Q105384281