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Genkwadaphnin 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 4ebaa236-85e3-413d-9baa-87a0ad8108c4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-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)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)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([C@@H]6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)C(=C)C
InChI InChI=1S/C50H64O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-38(51)56-31-46-42(58-46)39-43-48(32(2)3)41(57-44(53)35-25-20-18-21-26-35)34(5)49(39,37-30-33(4)40(52)47(37,55)45(46)54)61-50(59-43,60-48)36-27-22-19-23-28-36/h18-23,25-28,30,34,37,39,41-43,45,54-55H,2,6-17,24,29,31H2,1,3-5H3/t34-,37-,39+,41-,42+,43-,45-,46+,47-,48+,49+,50-/m1/s1
InChI Key LYYPJEFOTGICOP-LAWOVUQCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H64O11
Molecular Weight 841.00 g/mol
Exact Mass 840.44486285 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 10.10
Atomic LogP (AlogP) 8.20
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Genkwadaphnin 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 + 0.9621 96.21%
Caco-2 - 0.8439 84.39%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7934 79.34%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.7941 79.41%
OATP1B3 inhibitior + 0.8903 89.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9865 98.65%
P-glycoprotein inhibitior + 0.7661 76.61%
P-glycoprotein substrate + 0.7047 70.47%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition + 0.6336 63.36%
CYP2C9 inhibition - 0.6671 66.71%
CYP2C19 inhibition - 0.7202 72.02%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition - 0.7099 70.99%
CYP2C8 inhibition + 0.7920 79.20%
CYP inhibitory promiscuity - 0.7143 71.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5904 59.04%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.6533 65.33%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7245 72.45%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5465 54.65%
skin sensitisation - 0.8629 86.29%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6483 64.83%
Acute Oral Toxicity (c) I 0.4006 40.06%
Estrogen receptor binding + 0.8107 81.07%
Androgen receptor binding + 0.7472 74.72%
Thyroid receptor binding + 0.6070 60.70%
Glucocorticoid receptor binding + 0.7123 71.23%
Aromatase binding + 0.5752 57.52%
PPAR gamma + 0.7189 71.89%
Honey bee toxicity - 0.7806 78.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5900 59.00%
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 98.20% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.45% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 97.30% 97.79%
CHEMBL1951 P21397 Monoamine oxidase A 97.03% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.32% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.79% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 94.60% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.23% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.19% 85.94%
CHEMBL299 P17252 Protein kinase C alpha 93.29% 98.03%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.66% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.45% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.01% 94.62%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.77% 92.08%
CHEMBL3045 P05771 Protein kinase C beta 86.90% 97.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL5028 O14672 ADAM10 82.68% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 82.40% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.35% 94.08%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.72% 95.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.43% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.15% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.13% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.78% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 80.78% 92.50%

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 101006324
NPASS NPC63642
LOTUS LTS0262600
wikiData Q105159672