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N-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl)oxy]oxan-3-yl]acetamide

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 fc9e8bf7-daae-4246-8334-ba07515dc4b5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name N-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl)oxy]oxan-3-yl]acetamide
SMILES (Canonical) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C67C5CC(C(C6)OC7=O)(C)C)O)C)C)C)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O
SMILES (Isomeric) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C67C5CC(C(C6)OC7=O)(C)C)O)C)C)C)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O
InChI InChI=1S/C48H75NO17/c1-21(50)49-32-36(57)35(56)26(20-62-41-38(34(55)25(52)19-61-41)66-40-37(58)33(54)24(51)18-60-40)63-39(32)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)31-17-48(23,42(59)65-31)29(53)16-47(22,46)8/h9,23-41,51-58H,10-20H2,1-8H3,(H,49,50)
InChI Key HCPJVMUCDGEUPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H75NO17
Molecular Weight 938.10 g/mol
Exact Mass 937.50349992 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.55
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl)oxy]oxan-3-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6782 67.82%
Caco-2 - 0.8835 88.35%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7187 71.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7574 75.74%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.9454 94.54%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9185 91.85%
P-glycoprotein inhibitior + 0.7533 75.33%
P-glycoprotein substrate + 0.6236 62.36%
CYP3A4 substrate + 0.7481 74.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.9155 91.55%
CYP2C9 inhibition - 0.8542 85.42%
CYP2C19 inhibition - 0.8654 86.54%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.8902 89.02%
CYP2C8 inhibition + 0.7243 72.43%
CYP inhibitory promiscuity - 0.8232 82.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4697 46.97%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.7037 70.37%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7323 73.23%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6162 61.62%
skin sensitisation - 0.8511 85.11%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6270 62.70%
Acute Oral Toxicity (c) III 0.6424 64.24%
Estrogen receptor binding + 0.7937 79.37%
Androgen receptor binding + 0.7428 74.28%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding + 0.6439 64.39%
PPAR gamma + 0.7978 79.78%
Honey bee toxicity - 0.6633 66.33%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9689 96.89%

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 96.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.73% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.80% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.10% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 89.04% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.88% 97.36%
CHEMBL5957 P21589 5'-nucleotidase 87.86% 97.78%
CHEMBL1871 P10275 Androgen Receptor 87.48% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 86.21% 94.75%
CHEMBL5028 O14672 ADAM10 86.05% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.02% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.01% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.97% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.82% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.30% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.42% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.79% 97.28%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.75% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.26% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.04% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 82.02% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.88% 92.62%
CHEMBL2581 P07339 Cathepsin D 81.17% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 80.79% 95.93%

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.
Albizia inundata
Albizia julibrissin
Albizia procera

Cross-Links

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PubChem 73307323
LOTUS LTS0109647
wikiData Q105025906