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Ascotrichester C

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 2920505a-8354-43df-9146-f7fe19855805
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [(2R)-4-[(2R)-1-[2-[(2R)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl]oxycarbonyl-3,5-dihydroxyphenyl]propan-2-yl]oxy-4-oxobutan-2-yl] 2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoate
SMILES (Canonical) CC(CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)OC(=O)C3=C(C=C(C=C3O)O)CC(C)OC(=O)CC(C)OC(=O)C4=C(C=C(C=C4O)O)CC(C)OC(=O)CC(C)O
SMILES (Isomeric) C[C@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)O)OC(=O)C3=C(C=C(C=C3O)O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C4=C(C=C(C=C4O)O)C[C@@H](C)OC(=O)C[C@@H](C)O
InChI InChI=1S/C40H44O17/c1-18(41)6-33(48)53-19(2)7-23-11-26(42)16-31(46)36(23)39(51)56-22(5)10-34(49)54-20(3)8-24-12-27(43)15-30(45)35(24)38(50)55-21(4)9-29-14-25-13-28(44)17-32(47)37(25)40(52)57-29/h11-22,41-47H,6-10H2,1-5H3/t18-,19-,20-,21-,22-/m1/s1
InChI Key BBRKLXGZSJEWFQ-ZGJYDULXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O17
Molecular Weight 796.80 g/mol
Exact Mass 796.25784993 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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[(2R)-4-[(2R)-1-[2-[(2R)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl]oxycarbonyl-3,5-dihydroxyphenyl]propan-2-yl]oxy-4-oxobutan-2-yl] 2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoate
((2R)-4-((2R)-1-(2-((2R)-1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl)oxycarbonyl-3,5-dihydroxyphenyl)propan-2-yl)oxy-4-oxobutan-2-yl) 2,4-dihydroxy-6-((2R)-2-((3R)-3-hydroxybutanoyl)oxypropyl)benzoate
RefChem:114492
CHEBI:201176

2D Structure

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2D Structure of Ascotrichester C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7869 78.69%
Caco-2 - 0.8502 85.02%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6385 63.85%
OATP2B1 inhibitior - 0.5640 56.40%
OATP1B1 inhibitior + 0.8582 85.82%
OATP1B3 inhibitior + 0.8832 88.32%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9649 96.49%
P-glycoprotein inhibitior + 0.7690 76.90%
P-glycoprotein substrate - 0.5742 57.42%
CYP3A4 substrate + 0.6233 62.33%
CYP2C9 substrate + 0.8332 83.32%
CYP2D6 substrate - 0.8628 86.28%
CYP3A4 inhibition - 0.7337 73.37%
CYP2C9 inhibition - 0.7925 79.25%
CYP2C19 inhibition - 0.9000 90.00%
CYP2D6 inhibition - 0.8889 88.89%
CYP1A2 inhibition - 0.5868 58.68%
CYP2C8 inhibition + 0.5687 56.87%
CYP inhibitory promiscuity - 0.8001 80.01%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6930 69.30%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.8113 81.13%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8201 82.01%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6370 63.70%
skin sensitisation - 0.9100 91.00%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5426 54.26%
Acute Oral Toxicity (c) I 0.5771 57.71%
Estrogen receptor binding + 0.7889 78.89%
Androgen receptor binding + 0.7848 78.48%
Thyroid receptor binding + 0.5285 52.85%
Glucocorticoid receptor binding + 0.7100 71.00%
Aromatase binding + 0.6438 64.38%
PPAR gamma + 0.7103 71.03%
Honey bee toxicity - 0.7841 78.41%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
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 97.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.13% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.62% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.57% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.25% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.07% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.01% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.73% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.69% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.46% 95.50%
CHEMBL2535 P11166 Glucose transporter 87.41% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 87.10% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.91% 86.33%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.55% 96.12%
CHEMBL4208 P20618 Proteasome component C5 82.53% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.22% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.16% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.04% 93.65%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 132544542
LOTUS LTS0095039
wikiData Q77281507