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Oppositine B

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 fc2259eb-073c-40ea-8d2e-f94b798b6715
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,3S,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-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(C34C(C(C(C(C3(C(C2OC(=O)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C)C(O4)(COC(=O)C6=C1N=CC=C6)C)OC(=O)C)C
SMILES (Isomeric) CCC1CCC(=O)O[C@@H]2[C@H]([C@@]34[C@@H]([C@@H]([C@H]([C@H]([C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)COC(=O)C)OC(=O)C)OC(=O)C)[C@](O4)(COC(=O)C6=C1N=CC=C6)C)OC(=O)C)C
InChI InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(58-26(6)49)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(59-27(7)50)43(44,21-54-23(3)46)39(36(34)57-25(5)48)61-40(52)29-14-11-10-12-15-29/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28?,32-,34-,35-,36+,37-,38-,39+,42-,43-,44-/m1/s1
InChI Key PWFIPRRXNKFZDH-KILMRAKKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H51NO17
Molecular Weight 865.90 g/mol
Exact Mass 865.31569916 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.75
H-Bond Acceptor 18
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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CHEMBL442660

2D Structure

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2D Structure of Oppositine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9676 96.76%
Caco-2 - 0.8346 83.46%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6262 62.62%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8194 81.94%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9848 98.48%
P-glycoprotein inhibitior + 0.8577 85.77%
P-glycoprotein substrate + 0.7080 70.80%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 0.6056 60.56%
CYP2D6 substrate - 0.8810 88.10%
CYP3A4 inhibition - 0.6834 68.34%
CYP2C9 inhibition - 0.7352 73.52%
CYP2C19 inhibition - 0.5718 57.18%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.5440 54.40%
CYP2C8 inhibition + 0.7769 77.69%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5401 54.01%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.8203 82.03%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7467 74.67%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5836 58.36%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.7111 71.11%
Acute Oral Toxicity (c) III 0.6126 61.26%
Estrogen receptor binding + 0.8112 81.12%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.7515 75.15%
Aromatase binding + 0.6063 60.63%
PPAR gamma + 0.7761 77.61%
Honey bee toxicity - 0.7532 75.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9629 96.29%

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 98.06% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.41% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.71% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 96.71% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 94.75% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.36% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.07% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.42% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.52% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.11% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.83% 97.09%
CHEMBL5028 O14672 ADAM10 85.26% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.30% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.27% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.40% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.13% 81.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.70% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.64% 94.00%
CHEMBL202 P00374 Dihydrofolate reductase 82.40% 89.92%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.03% 94.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.83% 96.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.17% 91.43%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.22% 95.71%

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.
Pleurostylia opposita

Cross-Links

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PubChem 44566464
LOTUS LTS0031988
wikiData Q105215804