PlantaeDB Logo
Login Sign-up

Microsporin 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

Top
Internal ID 871a2884-c8ce-4e7c-9b68-d5e713af7861
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES (Canonical) CCC(CCCCCC1C(=O)NC(C(=O)NC(C(=O)N2CCCCC2C(=O)N1)CC3=CC=CC=C3)C)O
SMILES (Isomeric) CCC(CCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCCC[C@@H]2C(=O)N1)CC3=CC=CC=C3)C)O
InChI InChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t19-,21?,22-,23-,24+/m0/s1
InChI Key ZRWKFXOGNFQPMY-SKZIAFMESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H42N4O5
Molecular Weight 514.70 g/mol
Exact Mass 514.31552045 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

Top
(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo(10.4.0)hexadecane-2,5,8,11-tetrone
RefChem:158803
CHEMBL5274521
CHEBI:182701

2D Structure

Top
2D Structure of Microsporin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7506 75.06%
Caco-2 - 0.8538 85.38%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7901 79.01%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8806 88.06%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7814 78.14%
BSEP inhibitior + 0.7229 72.29%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8327 83.27%
CYP3A4 substrate + 0.6533 65.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7550 75.50%
CYP3A4 inhibition - 0.6060 60.60%
CYP2C9 inhibition - 0.9163 91.63%
CYP2C19 inhibition - 0.7900 79.00%
CYP2D6 inhibition - 0.8726 87.26%
CYP1A2 inhibition - 0.9751 97.51%
CYP2C8 inhibition - 0.5862 58.62%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6921 69.21%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9745 97.45%
Skin irritation - 0.7931 79.31%
Skin corrosion - 0.9442 94.42%
Ames mutagenesis - 0.7654 76.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7336 73.36%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9129 91.29%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6230 62.30%
Acute Oral Toxicity (c) III 0.6661 66.61%
Estrogen receptor binding + 0.5733 57.33%
Androgen receptor binding + 0.5237 52.37%
Thyroid receptor binding - 0.5892 58.92%
Glucocorticoid receptor binding + 0.5504 55.04%
Aromatase binding - 0.6662 66.62%
PPAR gamma - 0.5125 51.25%
Honey bee toxicity - 0.9138 91.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5272 52.72%
Fish aquatic toxicity + 0.7233 72.33%

Targets

Top

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.80% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 95.51% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.24% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.17% 85.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.01% 91.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.30% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.29% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 89.86% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.26% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.84% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.44% 90.08%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.89% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.69% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.25% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.78% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.94% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.72% 91.11%
CHEMBL4616 Q92847 Ghrelin receptor 81.44% 92.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.26% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.38% 97.14%

Plants that contains it

Top
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

Top
PubChem 24763421
LOTUS LTS0095783
wikiData Q77572605