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[(1R,2R,3R,4S,6S,7S,8R,10R,12R,14R,15R,18S)-6,7,12-triacetyloxy-14-(furan-3-carbonyl)-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 0f0cf7b6-30da-4016-88a6-8db3269540b4
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [(1R,2R,3R,4S,6S,7S,8R,10R,12R,14R,15R,18S)-6,7,12-triacetyloxy-14-(furan-3-carbonyl)-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(CC4(C2C5(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@@]4([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)OC(=O)C)(C)C(=O)C7=COC=C7)CC(=O)OC
InChI InChI=1S/C40H50O17/c1-19(2)29(47)52-32-39-25(15-27(45)49-11)33(6,28(46)23-12-13-50-16-23)17-37(53-21(4)42)30(39)35(8)24(14-26(44)48-10)34(7)18-38(35,56-36(9,55-37)57-39)40(32,54-22(5)43)31(34)51-20(3)41/h12-13,16,19,24-25,30-32H,14-15,17-18H2,1-11H3/t24-,25+,30-,31-,32-,33+,34?,35+,36-,37+,38+,39+,40-/m0/s1
InChI Key CRCAIKGIYLUGRM-ZJFGAUPSSA-N
Popularity 1 reference 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 2.50
Atomic LogP (AlogP) 3.58
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,2R,3R,4S,6S,7S,8R,10R,12R,14R,15R,18S)-6,7,12-triacetyloxy-14-(furan-3-carbonyl)-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 - 0.8214 82.14%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6752 67.52%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.7436 74.36%
OATP1B3 inhibitior - 0.2304 23.04%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9839 98.39%
P-glycoprotein inhibitior + 0.8367 83.67%
P-glycoprotein substrate + 0.6758 67.58%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate + 0.8065 80.65%
CYP2D6 substrate - 0.8518 85.18%
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 + 0.7315 73.15%
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 - 0.8801 88.01%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6606 66.06%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5391 53.91%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5513 55.13%
Acute Oral Toxicity (c) III 0.4350 43.50%
Estrogen receptor binding + 0.7858 78.58%
Androgen receptor binding + 0.7754 77.54%
Thyroid receptor binding + 0.6470 64.70%
Glucocorticoid receptor binding + 0.7662 76.62%
Aromatase binding + 0.7086 70.86%
PPAR gamma + 0.7687 76.87%
Honey bee toxicity - 0.7247 72.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
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 98.16% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.07% 94.45%
CHEMBL5028 O14672 ADAM10 89.49% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 88.99% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.36% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.28% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.93% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.43% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.23% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.02% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.72% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.66% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.49% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 84.33% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.62% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.59% 94.73%
CHEMBL4208 P20618 Proteasome component C5 82.55% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.76% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.29% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.14% 100.00%

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 102470995
LOTUS LTS0174118
wikiData Q104968444