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10-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

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 6d1d6536-ff4d-4ac1-a6ca-022d213cd563
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C
InChI InChI=1S/C47H74O18/c1-42(2)14-21-20-8-9-26-44(5)12-11-28(43(3,4)25(44)10-13-45(26,6)46(20,7)15-27(50)47(21)16-29(42)64-41(47)58)63-40-37(65-39-36(57)33(54)31(52)23(17-48)61-39)34(55)32(53)24(62-40)19-60-38-35(56)30(51)22(49)18-59-38/h8,21-40,48-57H,9-19H2,1-7H3
InChI Key IGUMKDPFGXLXSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O18
Molecular Weight 927.10 g/mol
Exact Mass 926.48751551 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.23
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8586 85.86%
Caco-2 - 0.8905 89.05%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 0.8806 88.06%
OATP1B1 inhibitior + 0.7766 77.66%
OATP1B3 inhibitior + 0.8221 82.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6027 60.27%
P-glycoprotein inhibitior + 0.7538 75.38%
P-glycoprotein substrate - 0.5490 54.90%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.9171 91.71%
CYP2C9 inhibition - 0.7991 79.91%
CYP2C19 inhibition - 0.8858 88.58%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition + 0.7005 70.05%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5456 54.56%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.5495 54.95%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6717 67.17%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7666 76.66%
Acute Oral Toxicity (c) III 0.6073 60.73%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding - 0.5690 56.90%
Glucocorticoid receptor binding + 0.6966 69.66%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.7814 78.14%
Honey bee toxicity - 0.6447 64.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9614 96.14%

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 96.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.21% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.53% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.51% 97.25%
CHEMBL1871 P10275 Androgen Receptor 91.01% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.84% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.74% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.69% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.06% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.49% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 86.35% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.87% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.45% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.35% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.25% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.24% 86.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.73% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.38% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.42% 96.61%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.31% 95.71%
CHEMBL2581 P07339 Cathepsin D 81.01% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.43% 89.00%

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 lebbeck

Cross-Links

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PubChem 85091966
LOTUS LTS0024099
wikiData Q105112820