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Waikialoid 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 a6576c04-4073-4993-9c21-4e125d459e75
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2S,10R,26R,27R,44S)-26-hydroxy-13,13,20,20,34,34,41,41-octamethyl-15,39-dioxido-21,33-dioxa-3,6,48,50-tetraza-15,39-diazoniapentadecacyclo[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-14,16(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/C52H54N6O9/c1-43(2)19-15-25-29(66-43)13-11-27-33(25)57(64)36-45(5,6)31-23-47-17-9-21-54(47)41(61)50(31,53-39(47)59)38-49(27,36)35-51-32(24-48(40(60)56(38)51)18-10-22-55(48)42(51)62)46(7,8)37-52(35,63)28-12-14-30-26(34(28)58(37)65)16-20-44(3,4)67-30/h11-16,19-20,31-32,35,38,63H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31?,32?,35-,38+,47+,48-,49?,50?,51?,52+/m1/s1
InChI Key WMVPIWNYGIBPQV-BRNHVWTHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H54N6O9
Molecular Weight 907.00 g/mol
Exact Mass 906.39522732 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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hydroxy-octamethyl-dioxido-[?]tetrone

2D Structure

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2D Structure of Waikialoid B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8315 83.15%
Caco-2 - 0.8375 83.75%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8617 86.17%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate + 0.7382 73.82%
CYP3A4 substrate + 0.7079 70.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8454 84.54%
CYP3A4 inhibition - 0.6806 68.06%
CYP2C9 inhibition - 0.7104 71.04%
CYP2C19 inhibition - 0.6585 65.85%
CYP2D6 inhibition - 0.8591 85.91%
CYP1A2 inhibition - 0.8593 85.93%
CYP2C8 inhibition + 0.6230 62.30%
CYP inhibitory promiscuity - 0.8722 87.22%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5218 52.18%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7620 76.20%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7226 72.26%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8360 83.60%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7927 79.27%
Acute Oral Toxicity (c) III 0.6301 63.01%
Estrogen receptor binding + 0.7500 75.00%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.6866 68.66%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding + 0.6082 60.82%
PPAR gamma + 0.7841 78.41%
Honey bee toxicity - 0.7040 70.40%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5351 53.51%
Fish aquatic toxicity + 0.9908 99.08%

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 98.43% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.35% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.18% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.86% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.12% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.47% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.52% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.76% 97.25%
CHEMBL4208 P20618 Proteasome component C5 90.72% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.15% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.66% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 88.46% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.26% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.23% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.98% 82.69%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.64% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.15% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.16% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.22% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.16% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.82% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.07% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.89% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.88% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.87% 94.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.54% 95.34%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.25% 98.00%

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 71593933
LOTUS LTS0151452
wikiData Q75065767