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Oppositine 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 01e72253-9a54-413b-8d9d-5d28095cf257
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,3S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
SMILES (Canonical) CCC1CCC(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C
SMILES (Isomeric) CCC1CCC(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C
InChI InChI=1S/C44H51NO18/c1-9-27-17-18-30(51)61-36-34(58-24(4)48)38(62-39(52)28-14-11-10-12-15-28)43(21-55-22(2)46)37(60-26(6)50)33(57-23(3)47)31-35(59-25(5)49)44(43,42(36,8)54)63-41(31,7)20-56-40(53)29-16-13-19-45-32(27)29/h10-16,19,27,31,33-38,54H,9,17-18,20-21H2,1-8H3/t27?,31-,33-,34+,35-,36+,37-,38+,41-,42+,43-,44+/m1/s1
InChI Key JXYRJECRZDRDLF-GDJKKNSPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H51NO18
Molecular Weight 881.90 g/mol
Exact Mass 881.31061378 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 19
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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CHEMBL509784

2D Structure

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2D Structure of Oppositine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8987 89.87%
Caco-2 - 0.8452 84.52%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6550 65.50%
OATP2B1 inhibitior - 0.5820 58.20%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior + 0.9169 91.69%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9719 97.19%
P-glycoprotein inhibitior + 0.8277 82.77%
P-glycoprotein substrate + 0.6955 69.55%
CYP3A4 substrate + 0.7168 71.68%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8826 88.26%
CYP3A4 inhibition - 0.7661 76.61%
CYP2C9 inhibition - 0.7576 75.76%
CYP2C19 inhibition - 0.6714 67.14%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.6420 64.20%
CYP2C8 inhibition + 0.7929 79.29%
CYP inhibitory promiscuity - 0.6257 62.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5403 54.03%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.8023 80.23%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6956 69.56%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5021 50.21%
skin sensitisation - 0.8932 89.32%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6661 66.61%
Acute Oral Toxicity (c) III 0.5821 58.21%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding + 0.6150 61.50%
Glucocorticoid receptor binding + 0.7366 73.66%
Aromatase binding + 0.6152 61.52%
PPAR gamma + 0.7711 77.11%
Honey bee toxicity - 0.7602 76.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9525 95.25%

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 98.46% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.18% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.96% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.51% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.65% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.21% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.89% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.22% 95.56%
CHEMBL5028 O14672 ADAM10 88.20% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.95% 94.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.71% 81.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.84% 92.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.58% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.46% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.05% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.37% 93.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.16% 83.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.54% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.28% 94.00%
CHEMBL202 P00374 Dihydrofolate reductase 81.39% 89.92%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.68% 96.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.40% 100.00%

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.
Gymnocladus dioicus
Pleurostylia opposita

Cross-Links

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PubChem 44566463
LOTUS LTS0229362
wikiData Q105160255