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Waikialoid 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 dd2f962d-055e-4e53-9326-02aa16618966
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2S,10R,27R,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35,39-decaene-5,49,51,52-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H54N6O7/c1-44(2)19-15-25-29(64-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)65-30)35(28)58(63)38(50)47(7,8)31-23-48-17-9-21-55(48)42(61)51(31,54-40(48)59)39(50)57-41(60)49-18-10-22-56(49)43(62)52(36,57)32(24-49)46(5,6)37(33)53-34(25)27/h11-16,19-20,31-32,36,39,53H,9-10,17-18,21-24H2,1-8H3,(H,54,59)/t31?,32?,36-,39+,48+,49-,50?,51?,52?/m1/s1
InChI Key WZHCMAFZIFECCV-LYUUMHETSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H54N6O7
Molecular Weight 875.00 g/mol
Exact Mass 874.40539808 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 6.08
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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octamethyl(oxido)[?]tetrone

2D Structure

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2D Structure of Waikialoid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8764 87.64%
Caco-2 - 0.8254 82.54%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5052 50.52%
OATP2B1 inhibitior - 0.8656 86.56%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.7812 78.12%
P-glycoprotein substrate + 0.7830 78.30%
CYP3A4 substrate + 0.7269 72.69%
CYP2C9 substrate - 0.8049 80.49%
CYP2D6 substrate - 0.8473 84.73%
CYP3A4 inhibition - 0.6054 60.54%
CYP2C9 inhibition - 0.6459 64.59%
CYP2C19 inhibition - 0.6420 64.20%
CYP2D6 inhibition - 0.8437 84.37%
CYP1A2 inhibition - 0.8418 84.18%
CYP2C8 inhibition + 0.7057 70.57%
CYP inhibitory promiscuity - 0.6694 66.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5247 52.47%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.7679 76.79%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis + 0.5630 56.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7576 75.76%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8415 84.15%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8987 89.87%
Acute Oral Toxicity (c) III 0.6325 63.25%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.7792 77.92%
Thyroid receptor binding + 0.6979 69.79%
Glucocorticoid receptor binding + 0.7866 78.66%
Aromatase binding + 0.6192 61.92%
PPAR gamma + 0.7839 78.39%
Honey bee toxicity - 0.6523 65.23%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9898 98.98%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 99.30% 93.40%
CHEMBL2581 P07339 Cathepsin D 98.85% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.82% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.52% 94.45%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 94.89% 95.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.65% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.88% 96.77%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.17% 93.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.77% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.24% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.22% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.17% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.93% 94.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.91% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.25% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.32% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.25% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.51% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.91% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.59% 90.71%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 85.07% 98.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.04% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.77% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.33% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.99% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.87% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.74% 88.56%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.32% 99.29%
CHEMBL4208 P20618 Proteasome component C5 80.27% 90.00%

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.
There are no matching plants.

Cross-Links

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PubChem 60165196
LOTUS LTS0075923
wikiData Q105323151