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2-[[6-[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-14-hydroxy-15-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 2687406a-154d-454c-9990-11f43989f64a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[6-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-14-hydroxy-15-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC(O1)(C)C2C(CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)O)C
SMILES (Isomeric) CC1(C(CCC(O1)(C)C2C(CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)O)C
InChI InChI=1S/C46H76O18/c1-40(2)27(62-39-34(29(53)22(50)18-59-39)63-37-32(56)28(52)21(49)17-58-37)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-26(51)41(3,4)64-44)20(48)15-43(42,6)25(45)14-23(36(40)46)60-38-33(57)31(55)30(54)24(16-47)61-38/h20-39,47-57H,8-19H2,1-7H3
InChI Key UHVBRCIVSWGHOZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O18
Molecular Weight 917.10 g/mol
Exact Mass 916.50316557 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[4,5-Dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-14-hydroxy-15-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6100 61.00%
Caco-2 - 0.8802 88.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6546 65.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.6907 69.07%
P-glycoprotein inhibitior + 0.7518 75.18%
P-glycoprotein substrate - 0.5081 50.81%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition - 0.9168 91.68%
CYP2C9 inhibition - 0.8035 80.35%
CYP2C19 inhibition - 0.8441 84.41%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.8963 89.63%
CYP2C8 inhibition + 0.6944 69.44%
CYP inhibitory promiscuity - 0.9520 95.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6862 68.62%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.7288 72.88%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6485 64.85%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7209 72.09%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8973 89.73%
Acute Oral Toxicity (c) I 0.6007 60.07%
Estrogen receptor binding + 0.7043 70.43%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding - 0.5576 55.76%
Glucocorticoid receptor binding + 0.5823 58.23%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.7393 73.93%
Honey bee toxicity - 0.6065 60.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8394 83.94%

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 98.06% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.50% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.88% 83.57%
CHEMBL226 P30542 Adenosine A1 receptor 94.81% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.51% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.86% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.63% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.66% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.23% 92.94%
CHEMBL3589 P55263 Adenosine kinase 84.81% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.75% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.65% 90.24%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.55% 91.24%
CHEMBL220 P22303 Acetylcholinesterase 84.19% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.48% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.93% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 81.94% 94.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.85% 92.88%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.44% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.03% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.00% 97.14%

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.
Astragalus aureus
Astragalus icmadophilus

Cross-Links

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PubChem 162962000
LOTUS LTS0117923
wikiData Q105273108