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[(1R,2S,3S,4S,6S,7S,8R,10R,14R,15R,18S)-6,7-diacetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.11,7.15,8.02,12.03,8]octadecan-18-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 3c1e638c-be9e-4c23-ad34-8433d97c755a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [(1R,2S,3S,4S,6S,7S,8R,10R,14R,15R,18S)-6,7-diacetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.11,7.15,8.02,12.03,8]octadecan-18-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C23C(C(CC4C2C5(C(C6(CC5(C1(C6OC(=O)C)OC(=O)C)OC(O4)(O3)C)C)CC(=O)OC)C)(C)C(C7=COC=C7)OC(=O)C)CC(=O)OC
SMILES (Isomeric) CC(C)C(=O)O[C@H]1[C@@]23[C@@H]([C@](CC4[C@@H]2[C@@]5([C@H](C6(C[C@@]5([C@@]1([C@H]6OC(=O)C)OC(=O)C)O[C@](O4)(O3)C)C)CC(=O)OC)C)(C)[C@H](C7=COC=C7)OC(=O)C)CC(=O)OC
InChI InChI=1S/C40H52O16/c1-19(2)31(46)52-33-39-26(15-28(45)48-11)34(6,30(50-20(3)41)23-12-13-49-17-23)16-24-29(39)36(8)25(14-27(44)47-10)35(7)18-38(36,55-37(9,54-24)56-39)40(33,53-22(5)43)32(35)51-21(4)42/h12-13,17,19,24-26,29-30,32-33H,14-16,18H2,1-11H3/t24?,25-,26+,29+,30-,32-,33-,34+,35?,36-,37-,38+,39+,40-/m0/s1
InChI Key FKYNEOJSNAOPDG-KIJXTLQUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H52O16
Molecular Weight 788.80 g/mol
Exact Mass 788.32553557 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 16
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,6S,7S,8R,10R,14R,15R,18S)-6,7-diacetyloxy-14-[(R)-acetyloxy(furan-3-yl)methyl]-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.11,7.15,8.02,12.03,8]octadecan-18-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 - 0.8314 83.14%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6752 67.52%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.7182 71.82%
OATP1B3 inhibitior - 0.2304 23.04%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9893 98.93%
P-glycoprotein inhibitior + 0.8366 83.66%
P-glycoprotein substrate + 0.7334 73.34%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate - 0.8197 81.97%
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 + 0.7617 76.17%
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 - 0.8812 88.12%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7646 76.46%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5751 57.51%
Acute Oral Toxicity (c) III 0.4350 43.50%
Estrogen receptor binding + 0.7923 79.23%
Androgen receptor binding + 0.7779 77.79%
Thyroid receptor binding + 0.6272 62.72%
Glucocorticoid receptor binding + 0.7702 77.02%
Aromatase binding + 0.7091 70.91%
PPAR gamma + 0.7816 78.16%
Honey bee toxicity - 0.6926 69.26%
Biodegradation - 0.7750 77.50%
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 99.87% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.86% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.76% 94.80%
CHEMBL1951 P21397 Monoamine oxidase A 89.04% 91.49%
CHEMBL5028 O14672 ADAM10 88.81% 97.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.69% 85.30%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.67% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.52% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.63% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 86.60% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.59% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.34% 97.09%
CHEMBL3837 P07711 Cathepsin L 84.46% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.45% 96.00%
CHEMBL2581 P07339 Cathepsin D 83.23% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.07% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.99% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.63% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.16% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.42% 97.14%

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 102470994
LOTUS LTS0010737
wikiData Q104996876