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[(1R,2S,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-3,4,13-triacetyloxy-15-(furan-3-carbonyl)-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-2-yl] 2-methylpropanoate

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 cded7a25-9284-4aae-93ad-6d161d26e312
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [(1R,2S,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-3,4,13-triacetyloxy-15-(furan-3-carbonyl)-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-2-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C23C(C(CC(C24C5(C(C6(CC5(C1(C6OC(=O)C)OC(=O)C)OC(O4)(O3)C)C)CC(=O)OC)C)OC(=O)C)(C)C(=O)C7=COC=C7)CC(=O)OC
SMILES (Isomeric) CC(C)C(=O)O[C@H]1[C@]23[C@@H]([C@](C[C@H]([C@]24[C@@]5([C@H]([C@]6(C[C@@]5([C@@]1([C@H]6OC(=O)C)OC(=O)C)O[C@@](O4)(O3)C)C)CC(=O)OC)C)OC(=O)C)(C)C(=O)C7=COC=C7)CC(=O)OC
InChI InChI=1S/C40H50O17/c1-19(2)30(47)53-32-38-25(15-28(45)49-11)33(6,29(46)23-12-13-50-17-23)16-26(51-20(3)41)40(38)35(8)24(14-27(44)48-10)34(7)18-37(35,55-36(9,56-38)57-40)39(32,54-22(5)43)31(34)52-21(4)42/h12-13,17,19,24-26,31-32H,14-16,18H2,1-11H3/t24-,25+,26+,31-,32-,33+,34+,35+,36+,37+,38+,39-,40-/m0/s1
InChI Key XGBCWTKSNSSYMR-QLASJXECSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O17
Molecular Weight 802.80 g/mol
Exact Mass 802.30480012 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 17
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-3,4,13-triacetyloxy-15-(furan-3-carbonyl)-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.15,8.01,12.03,8.07,12]octadecan-2-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9813 98.13%
Caco-2 - 0.8214 82.14%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6752 67.52%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior - 0.3165 31.65%
OATP1B3 inhibitior - 0.2304 23.04%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9848 98.48%
P-glycoprotein inhibitior + 0.8403 84.03%
P-glycoprotein substrate + 0.7087 70.87%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate + 0.8078 80.78%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition - 0.5751 57.51%
CYP2C9 inhibition - 0.8598 85.98%
CYP2C19 inhibition - 0.7724 77.24%
CYP2D6 inhibition - 0.9164 91.64%
CYP1A2 inhibition - 0.8343 83.43%
CYP2C8 inhibition + 0.7805 78.05%
CYP inhibitory promiscuity - 0.8478 84.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5809 58.09%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8805 88.05%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6817 68.17%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6192 61.92%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7201 72.01%
Acute Oral Toxicity (c) III 0.4350 43.50%
Estrogen receptor binding + 0.7794 77.94%
Androgen receptor binding + 0.7715 77.15%
Thyroid receptor binding + 0.6369 63.69%
Glucocorticoid receptor binding + 0.7571 75.71%
Aromatase binding + 0.7077 70.77%
PPAR gamma + 0.7716 77.16%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9911 99.11%

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 99.23% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.42% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.46% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 93.34% 83.82%
CHEMBL340 P08684 Cytochrome P450 3A4 91.91% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.12% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.77% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.65% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.69% 92.62%
CHEMBL4208 P20618 Proteasome component C5 86.25% 90.00%
CHEMBL5028 O14672 ADAM10 86.23% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.95% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.81% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.42% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.34% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.37% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.69% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.14% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.03% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.85% 97.28%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.33% 94.00%

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.
Pseudocedrela kotschyi

Cross-Links

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PubChem 163106544
LOTUS LTS0028230
wikiData Q105327477