Bauhiniastatin 1

Details

Top
Internal ID 1c3f41fe-ef6d-49c7-8634-536109bff41b
Taxonomy Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
IUPAC Name 7-hydroxy-3-methoxy-2-methylbenzo[b][1]benzoxepine-1,4-dione
SMILES (Canonical) CC1=C(C(=O)C2=C(C1=O)OC3=CC=CC(=C3C=C2)O)OC
SMILES (Isomeric) CC1=C(C(=O)C2=C(C1=O)OC3=CC=CC(=C3C=C2)O)OC
InChI InChI=1S/C16H12O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-7,17H,1-2H3
InChI Key FVUPAEPJEZLDAA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C16H12O5
Molecular Weight 284.26 g/mol
Exact Mass 284.06847348 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
CHEMBL520775
InChI=1/C16H12O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-7,17H,1-2H

2D Structure

Top
2D Structure of Bauhiniastatin 1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 + 0.5750 57.50%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Mitochondria 0.6971 69.71%
OATP2B1 inhibitior - 0.5863 58.63%
OATP1B1 inhibitior + 0.9215 92.15%
OATP1B3 inhibitior + 0.9685 96.85%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7536 75.36%
P-glycoprotein inhibitior - 0.4581 45.81%
P-glycoprotein substrate - 0.7923 79.23%
CYP3A4 substrate + 0.5477 54.77%
CYP2C9 substrate - 0.8348 83.48%
CYP2D6 substrate - 0.8294 82.94%
CYP3A4 inhibition - 0.5207 52.07%
CYP2C9 inhibition - 0.6027 60.27%
CYP2C19 inhibition + 0.6697 66.97%
CYP2D6 inhibition - 0.7865 78.65%
CYP1A2 inhibition + 0.7253 72.53%
CYP2C8 inhibition - 0.6246 62.46%
CYP inhibitory promiscuity + 0.7092 70.92%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.9104 91.04%
Carcinogenicity (trinary) Non-required 0.5166 51.66%
Eye corrosion - 0.9710 97.10%
Eye irritation + 0.5931 59.31%
Skin irritation - 0.6049 60.49%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7733 77.33%
Micronuclear + 0.8459 84.59%
Hepatotoxicity + 0.7553 75.53%
skin sensitisation - 0.7174 71.74%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6431 64.31%
Acute Oral Toxicity (c) II 0.5405 54.05%
Estrogen receptor binding + 0.7101 71.01%
Androgen receptor binding + 0.7259 72.59%
Thyroid receptor binding - 0.4878 48.78%
Glucocorticoid receptor binding + 0.5966 59.66%
Aromatase binding + 0.6722 67.22%
PPAR gamma + 0.6424 64.24%
Honey bee toxicity - 0.9555 95.55%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9749 97.49%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.97% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.91% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.13% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.13% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.60% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 88.65% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.38% 93.65%
CHEMBL2535 P11166 Glucose transporter 86.80% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.42% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.33% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.46% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.90% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.07% 93.56%

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.
Alnus cordata
Aloe deltoideodonta
Bauhinia purpurea
Crinum latifolium
Hemionitis aschenborniana
Leitneria floridana
Thermopsis mollis

Cross-Links

Top
PubChem 11687814
NPASS NPC98509
LOTUS LTS0143218
wikiData Q105002761