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Wilfornine A

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 c9e0153b-3311-4ebb-b3f7-07803997dac0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-15-yl] benzoate
SMILES (Canonical) CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OCC3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(62-26(5)51)32(59-23(2)48)31-34(61-25(4)50)45(44)43(9,56)35(33(60-24(3)49)37(44)63-27(6)52)64-40(55)41(7,65-38(53)28-14-11-10-12-15-28)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32-,33+,34-,35+,36-,37+,41-,42+,43+,44-,45+/m1/s1
InChI Key YJDNHPICMWQYIV-VTPOCOLISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H51NO20
Molecular Weight 925.90 g/mol
Exact Mass 925.30044302 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 21
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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345954-00-9
WILFORNINEA
CHEMBL502989
VNA95400

2D Structure

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2D Structure of Wilfornine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8766 87.66%
Caco-2 - 0.8463 84.63%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6200 62.00%
OATP2B1 inhibitior - 0.5891 58.91%
OATP1B1 inhibitior + 0.8367 83.67%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9941 99.41%
P-glycoprotein inhibitior + 0.8213 82.13%
P-glycoprotein substrate + 0.6781 67.81%
CYP3A4 substrate + 0.7163 71.63%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8826 88.26%
CYP3A4 inhibition - 0.8451 84.51%
CYP2C9 inhibition - 0.7636 76.36%
CYP2C19 inhibition - 0.7663 76.63%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.6664 66.64%
CYP2C8 inhibition + 0.8017 80.17%
CYP inhibitory promiscuity - 0.7114 71.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5304 53.04%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.8061 80.61%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6735 67.35%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5069 50.69%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7386 73.86%
Acute Oral Toxicity (c) III 0.5474 54.74%
Estrogen receptor binding + 0.8179 81.79%
Androgen receptor binding + 0.7529 75.29%
Thyroid receptor binding + 0.6557 65.57%
Glucocorticoid receptor binding + 0.7815 78.15%
Aromatase binding + 0.6546 65.46%
PPAR gamma + 0.8042 80.42%
Honey bee toxicity - 0.7401 74.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8119 81.19%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.45% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.17% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.01% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.88% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.81% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.53% 82.69%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.47% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.40% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.33% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.53% 94.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.90% 97.25%
CHEMBL5028 O14672 ADAM10 87.05% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.02% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.46% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.05% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.37% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.24% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.05% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.22% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.97% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.05% 92.62%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.98% 96.67%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.52% 83.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.48% 94.42%
CHEMBL2535 P11166 Glucose transporter 80.27% 98.75%

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.
Chrozophora oblongifolia
Tripterygium wilfordii

Cross-Links

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PubChem 44584747
NPASS NPC244839
LOTUS LTS0190834
wikiData Q105277871