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Chaetiacandin

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 3cb3969d-b91f-4803-9372-e2850e4863c8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(2R,3R,4S,5S,6S)-5-[(2S,3S,4R,5R)-5-[(1R)-2-[(2Z,4Z)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2Z,4E,7S,8E,10Z)-7-hydroxytetradeca-2,4,8,10-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H60O16/c1-3-5-7-9-10-12-16-20-33(50)55-26-31(49)39-36(52)37(53)43(58-39)59-40-32(25-45)56-41(35-27(24-44)22-29(47)23-30(35)48)38(54)42(40)57-34(51)21-17-13-15-19-28(46)18-14-11-8-6-4-2/h8,10-18,20-23,28,31-32,36-49,52-54H,3-7,9,19,24-26H2,1-2H3/b11-8-,12-10-,15-13+,18-14+,20-16-,21-17-/t28-,31-,32+,36-,37+,38-,39-,40+,41-,42+,43+/m1/s1
InChI Key PIUMRJOLAWVICO-KRQNBIEQSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C43H60O16
Molecular Weight 832.90 g/mol
Exact Mass 832.38813582 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 23

Synonyms

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96989-32-1
RefChem:918344
CHEBI:222655
[(2R,3R,4S,5S,6S)-5-[(2S,3S,4R,5R)-5-[(1R)-2-[(2Z,4Z)-deca-2,4-dienoyl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2Z,4E,7S,8E,10Z)-7-hydroxytetradeca-2,4,8,10-tetraenoate

2D Structure

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2D Structure of Chaetiacandin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7332 73.32%
Caco-2 - 0.8784 87.84%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8280 82.80%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8151 81.51%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9634 96.34%
P-glycoprotein inhibitior + 0.6937 69.37%
P-glycoprotein substrate + 0.6363 63.63%
CYP3A4 substrate + 0.7206 72.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition + 0.6576 65.76%
CYP2C9 inhibition - 0.7762 77.62%
CYP2C19 inhibition - 0.7596 75.96%
CYP2D6 inhibition - 0.8962 89.62%
CYP1A2 inhibition - 0.7170 71.70%
CYP2C8 inhibition + 0.8005 80.05%
CYP inhibitory promiscuity - 0.6514 65.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7280 72.80%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis + 0.5146 51.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7639 76.39%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8549 85.49%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8757 87.57%
Acute Oral Toxicity (c) III 0.5420 54.20%
Estrogen receptor binding + 0.8140 81.40%
Androgen receptor binding + 0.6622 66.22%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4866 48.66%
Aromatase binding - 0.5460 54.60%
PPAR gamma + 0.6712 67.12%
Honey bee toxicity - 0.6783 67.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5253 52.53%
Fish aquatic toxicity + 0.9822 98.22%

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 99.77% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.75% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.58% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.58% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.25% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 90.96% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.37% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 88.42% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.20% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.15% 92.08%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.34% 97.36%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.75% 83.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.57% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.10% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 85.93% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.53% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.07% 92.62%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.74% 97.53%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.50% 95.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.42% 91.81%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.13% 94.45%

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.
There are no matching plants.

Cross-Links

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PubChem 139589025
LOTUS LTS0260919
wikiData Q105209723