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Gnidilatidin 20-palmitate

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 d473e0b2-53db-4e4c-ab69-8b4088920716
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)C=CC=CCCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3(C6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)/C=C/C=C/CCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C
InChI InChI=1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42,44-46,48,57-58H,3,7-21,23,28,32,35H2,1-2,4-6H3/b24-22+,33-29+/t38-,40?,42+,44-,45+,46-,48-,49+,50-,51-,52+,53+/m1/s1
InChI Key RVYDSMXGZPSDMF-ZKMIAEEZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H74O11
Molecular Weight 887.10 g/mol
Exact Mass 886.52311317 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 12.20
Atomic LogP (AlogP) 9.74
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 25

Synonyms

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60195-68-8
DTXSID00418409
NSC261426
GNIDIA B644130K213 ORIGIN
NSC-261426

2D Structure

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2D Structure of Gnidilatidin 20-palmitate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9593 95.93%
Caco-2 - 0.8456 84.56%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7815 78.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7777 77.77%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9891 98.91%
P-glycoprotein inhibitior + 0.7586 75.86%
P-glycoprotein substrate + 0.7097 70.97%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition + 0.6619 66.19%
CYP2C9 inhibition - 0.6567 65.67%
CYP2C19 inhibition - 0.6988 69.88%
CYP2D6 inhibition - 0.9106 91.06%
CYP1A2 inhibition - 0.6680 66.80%
CYP2C8 inhibition + 0.8395 83.95%
CYP inhibitory promiscuity - 0.7630 76.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5871 58.71%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.6026 60.26%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7808 78.08%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8617 86.17%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5661 56.61%
Acute Oral Toxicity (c) III 0.4142 41.42%
Estrogen receptor binding + 0.8134 81.34%
Androgen receptor binding + 0.7485 74.85%
Thyroid receptor binding + 0.5991 59.91%
Glucocorticoid receptor binding + 0.7179 71.79%
Aromatase binding + 0.5857 58.57%
PPAR gamma + 0.7171 71.71%
Honey bee toxicity - 0.7568 75.68%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 97.93% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.68% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.63% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.57% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.32% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.45% 85.94%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.26% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 92.43% 98.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.77% 92.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.68% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 89.02% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.85% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 85.90% 94.73%
CHEMBL3045 P05771 Protein kinase C beta 85.87% 97.63%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.68% 83.00%
CHEMBL5028 O14672 ADAM10 85.22% 97.50%
CHEMBL4040 P28482 MAP kinase ERK2 83.06% 83.82%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.97% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.87% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.61% 93.56%
CHEMBL1781 P11387 DNA topoisomerase I 81.92% 97.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.95% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.94% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.84% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.29% 96.90%

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.
Daphne oleoides

Cross-Links

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PubChem 5358536
NPASS NPC216458
LOTUS LTS0007277
wikiData Q82228929