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bionectin 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 214f2f2a-e931-4a83-af07-65b9116b4240
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,2S,3R,11R,14S)-2-hydroxy-14-(1-hydroxyethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
SMILES (Canonical) CC(C12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C6=CNC7=CC=CC=C76)O
SMILES (Isomeric) CC([C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C6=CNC7=CC=CC=C76)O
InChI InChI=1S/C24H22N4O4S2/c1-12(29)23-21(32)28-19-22(14-8-4-6-10-17(14)26-19,15-11-25-16-9-5-3-7-13(15)16)18(30)24(28,34-33-23)20(31)27(23)2/h3-12,18-19,25-26,29-30H,1-2H3/t12?,18-,19+,22+,23-,24-/m0/s1
InChI Key RXMWCUHVQJFPOO-SOUSOVJZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H22N4O4S2
Molecular Weight 494.60 g/mol
Exact Mass 494.10824754 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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(1S,2S,3R,11R,14S)-2-hydroxy-14-(1-hydroxyethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
(1S,2S,3R,11R,14S)-2-hydroxy-14-(1-hydroxyethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo(12.2.2.01,12.03,11.04,9)octadeca-4,6,8-triene-13,17-dione
RefChem:119857
CHEMBL517479
CHEBI:205317

2D Structure

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2D Structure of bionectin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8320 83.20%
Caco-2 - 0.7341 73.41%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.5781 57.81%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8934 89.34%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8596 85.96%
P-glycoprotein inhibitior + 0.6222 62.22%
P-glycoprotein substrate + 0.6478 64.78%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8185 81.85%
CYP3A4 inhibition - 0.9047 90.47%
CYP2C9 inhibition - 0.5206 52.06%
CYP2C19 inhibition - 0.6023 60.23%
CYP2D6 inhibition - 0.8970 89.70%
CYP1A2 inhibition - 0.7499 74.99%
CYP2C8 inhibition - 0.7106 71.06%
CYP inhibitory promiscuity - 0.8612 86.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9650 96.50%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6966 69.66%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6375 63.75%
Acute Oral Toxicity (c) III 0.5441 54.41%
Estrogen receptor binding + 0.6536 65.36%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding + 0.6946 69.46%
Glucocorticoid receptor binding + 0.5772 57.72%
Aromatase binding + 0.5761 57.61%
PPAR gamma + 0.7235 72.35%
Honey bee toxicity - 0.7463 74.63%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8065 80.65%

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 98.72% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.55% 85.14%
CHEMBL1914 P06276 Butyrylcholinesterase 98.24% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.40% 94.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.63% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.75% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.10% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 91.74% 92.97%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.57% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.58% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.51% 91.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.26% 83.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.93% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.17% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.06% 94.08%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.22% 93.40%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.17% 97.64%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.88% 89.44%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.82% 93.03%
CHEMBL4208 P20618 Proteasome component C5 84.77% 90.00%
CHEMBL2535 P11166 Glucose transporter 84.67% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.30% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.41% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.29% 98.59%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.53% 96.39%

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 16099559
LOTUS LTS0109395
wikiData Q77423657