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10-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

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 e554d08e-f2de-4fd9-b4b3-e428caa6aaa9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H82O21/c1-23-32(57)36(61)39(64)44(68-23)72-40-35(60)25(18-53)69-45(41(40)73-43-37(62)33(58)24(55)19-65-43)70-26-20-66-42(38(63)34(26)59)71-31-10-11-48(5)27(46(31,2)3)8-12-49(6)28(48)9-13-52-29-16-47(4,21-54)14-15-51(29,22-67-52)30(56)17-50(49,52)7/h21,23-29,31-45,53,55,57-64H,8-20,22H2,1-7H3
InChI Key UJKYHLSFZJRGBL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O21
Molecular Weight 1043.20 g/mol
Exact Mass 1042.53485962 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.66
H-Bond Acceptor 21
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5933 59.33%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7570 75.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7870 78.70%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9108 91.08%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.6167 61.67%
CYP3A4 substrate + 0.7495 74.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.8655 86.55%
CYP2C9 inhibition - 0.8436 84.36%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9573 95.73%
CYP1A2 inhibition - 0.9226 92.26%
CYP2C8 inhibition + 0.7475 74.75%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.6695 66.95%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7452 74.52%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9294 92.94%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5762 57.62%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.7910 79.10%
Androgen receptor binding + 0.7530 75.30%
Thyroid receptor binding + 0.5415 54.15%
Glucocorticoid receptor binding + 0.7190 71.90%
Aromatase binding + 0.6303 63.03%
PPAR gamma + 0.7912 79.12%
Honey bee toxicity - 0.5661 56.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9117 91.17%

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 99.00% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.42% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.85% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.02% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.70% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.73% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.22% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.87% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 86.85% 92.97%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.46% 97.36%
CHEMBL4302 P08183 P-glycoprotein 1 84.73% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.40% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.84% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.60% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.17% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.99% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.26% 93.04%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.59% 97.33%
CHEMBL259 P32245 Melanocortin receptor 4 81.54% 95.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.05% 92.62%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.31% 89.44%

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.
Ardisia gigantifolia

Cross-Links

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PubChem 163011994
LOTUS LTS0244127
wikiData Q105274012