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[(1S,4S,5S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] hexadecanoate

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 bfbd4e4c-28d0-43d5-aaa7-f022c9632c2b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name [(1S,4S,5S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1C(=CC23C1(C4C(=CC(C2=O)C5C(C5(C)C)CC3C)COC(O4)(C)C)O)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@H]4C(=C[C@H](C2=O)[C@H]5[C@H](C5(C)C)C[C@H]3C)COC(O4)(C)C)O)C
InChI InChI=1S/C39H62O6/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(40)44-34-26(2)24-38-27(3)22-30-32(36(30,4)5)29(33(38)41)23-28-25-43-37(6,7)45-35(28)39(34,38)42/h23-24,27,29-30,32,34-35,42H,8-22,25H2,1-7H3/t27-,29+,30-,32+,34+,35-,38+,39-/m1/s1
InChI Key FGFHNMBIMRVWIW-FQBABPJXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O6
Molecular Weight 626.90 g/mol
Exact Mass 626.45463969 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 9.10
Atomic LogP (AlogP) 8.65
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4S,5S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9716 97.16%
Caco-2 - 0.7809 78.09%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8355 83.55%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8227 82.27%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9446 94.46%
P-glycoprotein inhibitior + 0.7903 79.03%
P-glycoprotein substrate + 0.7941 79.41%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.8734 87.34%
CYP3A4 inhibition - 0.7702 77.02%
CYP2C9 inhibition - 0.6829 68.29%
CYP2C19 inhibition - 0.8663 86.63%
CYP2D6 inhibition - 0.9264 92.64%
CYP1A2 inhibition - 0.7512 75.12%
CYP2C8 inhibition + 0.5736 57.36%
CYP inhibitory promiscuity - 0.8537 85.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5853 58.53%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9071 90.71%
Skin irritation + 0.4914 49.14%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4429 44.29%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5252 52.52%
skin sensitisation - 0.8470 84.70%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5840 58.40%
Acute Oral Toxicity (c) III 0.5616 56.16%
Estrogen receptor binding + 0.7312 73.12%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding - 0.5875 58.75%
Glucocorticoid receptor binding + 0.6640 66.40%
Aromatase binding + 0.6703 67.03%
PPAR gamma + 0.6121 61.21%
Honey bee toxicity - 0.7289 72.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8187 81.87%
Fish aquatic toxicity + 0.9864 98.64%

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
CHEMBL2996 Q05655 Protein kinase C delta 99.74% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.47% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 96.79% 89.63%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.63% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 92.34% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 90.79% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.55% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.24% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.19% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.81% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.14% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.72% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.05% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.92% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.31% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.18% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 83.80% 98.03%
CHEMBL1871 P10275 Androgen Receptor 83.17% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.94% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.46% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.58% 100.00%
CHEMBL3045 P05771 Protein kinase C beta 81.45% 97.63%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.61% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.15% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.09% 85.94%

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.
Euphorbia ebracteolata

Cross-Links

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PubChem 162968714
LOTUS LTS0005146
wikiData Q104994866