Usabamycin B

Details

Top
Internal ID e933e968-3a35-4c30-a64b-c292dc6b4af6
Taxonomy Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
IUPAC Name (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILES (Canonical) CC=C1CC2CNC3=C(C=CC=C3OC)C(=O)N2C1
SMILES (Isomeric) C/C=C/1\C[C@H]2CNC3=C(C=CC=C3OC)C(=O)N2C1
InChI InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3/b10-3+/t11-/m0/s1
InChI Key YZASJELCRXLHII-LFJXOHPOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H18N2O2
Molecular Weight 258.32 g/mol
Exact Mass 258.136827821 g/mol
Topological Polar Surface Area (TPSA) 41.60 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
CHEMBL1922538
BDBM50358309

2D Structure

Top
2D Structure of Usabamycin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.9642 96.42%
Blood Brain Barrier + 0.8629 86.29%
Human oral bioavailability + 0.8429 84.29%
Subcellular localzation Mitochondria 0.6014 60.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9198 91.98%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8402 84.02%
P-glycoprotein inhibitior - 0.9182 91.82%
P-glycoprotein substrate + 0.5126 51.26%
CYP3A4 substrate + 0.5965 59.65%
CYP2C9 substrate + 0.6043 60.43%
CYP2D6 substrate - 0.7578 75.78%
CYP3A4 inhibition - 0.7686 76.86%
CYP2C9 inhibition - 0.6868 68.68%
CYP2C19 inhibition - 0.6224 62.24%
CYP2D6 inhibition - 0.7462 74.62%
CYP1A2 inhibition - 0.5388 53.88%
CYP2C8 inhibition - 0.7389 73.89%
CYP inhibitory promiscuity - 0.5314 53.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6769 67.69%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9686 96.86%
Skin irritation - 0.7646 76.46%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8155 81.55%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6041 60.41%
skin sensitisation - 0.8608 86.08%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7958 79.58%
Acute Oral Toxicity (c) III 0.5804 58.04%
Estrogen receptor binding - 0.6005 60.05%
Androgen receptor binding - 0.6356 63.56%
Thyroid receptor binding + 0.7033 70.33%
Glucocorticoid receptor binding - 0.5598 55.98%
Aromatase binding - 0.5681 56.81%
PPAR gamma - 0.7153 71.53%
Honey bee toxicity - 0.7904 79.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8872 88.72%

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 97.98% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.89% 95.56%
CHEMBL2535 P11166 Glucose transporter 94.16% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.08% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.25% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.24% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.19% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.19% 97.25%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.44% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.29% 97.14%
CHEMBL1907 P15144 Aminopeptidase N 85.15% 93.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.31% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.73% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.43% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 81.38% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.68% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.67% 94.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.66% 96.86%
CHEMBL2443 P49862 Kallikrein 7 80.66% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.21% 92.88%

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.
Chrysolaena verbascifolia
Pseudelephantopus spicatus

Cross-Links

Top
PubChem 54764241
LOTUS LTS0205978
wikiData Q104978366