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Stephacidin 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 84109063-9e20-44a5-a105-e6c5a30621e8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (1R,2S,4R,10S,12S,27R,28S,42S)-15-hydroxy-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/C52H54N6O8/c1-44(2)19-15-25-29(65-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)66-30)35(28)58(64)38(50)47(7,8)31-23-48-17-9-21-54(48)42(61)51(31,53-40(48)59)39(50)56-41(60)49-18-10-22-55(49)43(62)52(36,56)32(24-49)46(5,6)37(33)57(63)34(25)27/h11-16,19-20,31-32,36,39,63H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31-,32-,36+,39-,48?,49-,50-,51+,52+/m0/s1
InChI Key ZKJYVORSURCOMD-WYLTXJKKSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C52H54N6O8
Molecular Weight 891.00 g/mol
Exact Mass 890.40031270 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.79
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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360765-75-9
RefChem:932223

2D Structure

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2D Structure of Stephacidin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7689 76.89%
Caco-2 - 0.8336 83.36%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6064 60.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8378 83.78%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9920 99.20%
P-glycoprotein inhibitior + 0.7693 76.93%
P-glycoprotein substrate + 0.7833 78.33%
CYP3A4 substrate + 0.7237 72.37%
CYP2C9 substrate - 0.6012 60.12%
CYP2D6 substrate - 0.8508 85.08%
CYP3A4 inhibition + 0.5178 51.78%
CYP2C9 inhibition - 0.6357 63.57%
CYP2C19 inhibition - 0.6184 61.84%
CYP2D6 inhibition - 0.8578 85.78%
CYP1A2 inhibition - 0.8206 82.06%
CYP2C8 inhibition + 0.7431 74.31%
CYP inhibitory promiscuity - 0.6394 63.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5231 52.31%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis + 0.5230 52.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7421 74.21%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8328 83.28%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9381 93.81%
Acute Oral Toxicity (c) III 0.6202 62.02%
Estrogen receptor binding + 0.7631 76.31%
Androgen receptor binding + 0.7781 77.81%
Thyroid receptor binding + 0.6940 69.40%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding + 0.6099 60.99%
PPAR gamma + 0.7803 78.03%
Honey bee toxicity - 0.6479 64.79%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5251 52.51%
Fish aquatic toxicity + 0.9871 98.71%

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 98.95% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.09% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.33% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.19% 93.99%
CHEMBL1914 P06276 Butyrylcholinesterase 94.56% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.17% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 93.31% 95.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.69% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.18% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.46% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.53% 93.04%
CHEMBL1951 P21397 Monoamine oxidase A 90.48% 91.49%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.38% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.95% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.41% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 87.69% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.44% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.39% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.85% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.16% 94.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.66% 91.38%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.40% 95.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.04% 86.33%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.69% 98.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.90% 95.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.17% 89.62%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.17% 94.78%

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 163187177
LOTUS LTS0198452
wikiData Q105378528