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kotschyin A

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 b22a876f-4e0c-4b30-9451-10086614d958
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [(1R,5S,8R,9R,10R,11S,12S,13S,14S,15S,20R)-12,13-diacetyloxy-8-[(R)-acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-11-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C23C(C(CCC24C56COC(=O)CC5C7(CC6(C1(C7OC(=O)C)OC(=O)C)OC(O4)(O3)C)C)(C)C(C8=COC=C8)OC(=O)C)CC(=O)OC
SMILES (Isomeric) CC(C)C(=O)O[C@H]1[C@]23[C@@H]([C@](CC[C@]24[C@]56COC(=O)C[C@H]5[C@@]7(C[C@@]6([C@@]1([C@H]7OC(=O)C)OC(=O)C)OC(O4)(O3)C)C)(C)[C@H](C8=COC=C8)OC(=O)C)CC(=O)OC
InChI InChI=1S/C39H48O16/c1-19(2)29(45)51-31-38-25(15-26(43)46-9)32(6,28(49-20(3)40)23-10-13-47-16-23)11-12-36(38)35-18-48-27(44)14-24(35)33(7)17-37(35,54-34(8,53-36)55-38)39(31,52-22(5)42)30(33)50-21(4)41/h10,13,16,19,24-25,28,30-31H,11-12,14-15,17-18H2,1-9H3/t24-,25+,28-,30-,31-,32+,33-,34?,35-,36-,37+,38+,39-/m0/s1
InChI Key PLNWCPKDDIKITN-GDTNESJVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H48O16
Molecular Weight 772.80 g/mol
Exact Mass 772.29423544 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 16
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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CHEMBL375662

2D Structure

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2D Structure of kotschyin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 - 0.8289 82.89%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7959 79.59%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.7140 71.40%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9963 99.63%
P-glycoprotein inhibitior + 0.8295 82.95%
P-glycoprotein substrate + 0.7720 77.20%
CYP3A4 substrate + 0.7264 72.64%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.8304 83.04%
CYP3A4 inhibition - 0.6939 69.39%
CYP2C9 inhibition - 0.8104 81.04%
CYP2C19 inhibition - 0.7587 75.87%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.8282 82.82%
CYP2C8 inhibition + 0.7613 76.13%
CYP inhibitory promiscuity - 0.8431 84.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6136 61.36%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8809 88.09%
Skin irritation - 0.8127 81.27%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.5628 56.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7733 77.33%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.6211 62.11%
Acute Oral Toxicity (c) III 0.4094 40.94%
Estrogen receptor binding + 0.7842 78.42%
Androgen receptor binding + 0.7804 78.04%
Thyroid receptor binding + 0.6105 61.05%
Glucocorticoid receptor binding + 0.7734 77.34%
Aromatase binding + 0.7028 70.28%
PPAR gamma + 0.7746 77.46%
Honey bee toxicity - 0.6288 62.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9859 98.59%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.65% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.41% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.86% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.09% 94.80%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 93.67% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 91.96% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.98% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.97% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.89% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.61% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 89.60% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.11% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.66% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.44% 95.56%
CHEMBL5028 O14672 ADAM10 87.56% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.18% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.80% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.36% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.84% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.26% 99.23%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.18% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.84% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 82.45% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 82.33% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.13% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.09% 85.30%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.16% 92.88%

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.
Pseudocedrela kotschyi

Cross-Links

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PubChem 16104849
LOTUS LTS0244379
wikiData Q105211068