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17-Hydroxyingenol 20-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 8b84eb45-f02d-4971-9b3c-48936f5ba6fa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1S,4S,5R,6S,9R,10R,11R,12R,14R)-4,5,6-trihydroxy-11-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC1=CC2C3C(C3(C)CO)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OC1=C[C@H]2[C@H]3[C@H]([C@@]3(C)CO)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C
InChI InChI=1S/C35H56O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)42-27-20-25-29-26(33(29,4)22-36)19-24(3)34(31(25)39)21-23(2)30(38)35(34,41)32(27)40/h20-21,24-26,29-30,32,36,38,40-41H,5-19,22H2,1-4H3/t24-,25+,26-,29+,30+,32-,33-,34+,35-/m1/s1
InChI Key UXQDGBDQIPYMBA-MPPASJILSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H56O7
Molecular Weight 588.80 g/mol
Exact Mass 588.40260412 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.78
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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17-hydroxyingenol 20-hexadecanoate

2D Structure

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2D Structure of 17-Hydroxyingenol 20-hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9259 92.59%
Caco-2 - 0.8082 80.82%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7167 71.67%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7956 79.56%
P-glycoprotein inhibitior + 0.6949 69.49%
P-glycoprotein substrate + 0.6840 68.40%
CYP3A4 substrate + 0.6838 68.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.7448 74.48%
CYP2C9 inhibition + 0.5652 56.52%
CYP2C19 inhibition - 0.8030 80.30%
CYP2D6 inhibition - 0.9076 90.76%
CYP1A2 inhibition - 0.6941 69.41%
CYP2C8 inhibition + 0.4776 47.76%
CYP inhibitory promiscuity - 0.8879 88.79%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6896 68.96%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.5179 51.79%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4265 42.65%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5459 54.59%
skin sensitisation - 0.8739 87.39%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7441 74.41%
Acute Oral Toxicity (c) III 0.5586 55.86%
Estrogen receptor binding + 0.7271 72.71%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding - 0.6642 66.42%
Glucocorticoid receptor binding + 0.6448 64.48%
Aromatase binding + 0.6293 62.93%
PPAR gamma + 0.5737 57.37%
Honey bee toxicity - 0.8064 80.64%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7013 70.13%
Fish aquatic toxicity + 0.9834 98.34%

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 99.76% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 97.68% 98.03%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 95.11% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.99% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.93% 85.94%
CHEMBL221 P23219 Cyclooxygenase-1 93.06% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.24% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.05% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.91% 97.09%
CHEMBL3045 P05771 Protein kinase C beta 90.73% 97.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.40% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.11% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.39% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.06% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.96% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.20% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 87.15% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.22% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.65% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.92% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.37% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.26% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.92% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.50% 99.23%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.87% 91.81%

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 quinquecostata

Cross-Links

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PubChem 44566857
LOTUS LTS0152805
wikiData Q105280977