Bauhiniastatin 3

Details

• Internal ID: dd6c5d1d-e290-4eee-801e-f8d5f2815eee
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 3,7-dimethoxy-2-methylbenzo[b][1]benzoxepine-1,10-diol
• SMILES (Canonical): CC1=C(C=C2C=CC3=C(C=CC(=C3OC2=C1O)O)OC)OC
• SMILES (Isomeric): CC1=C(C=C2C=CC3=C(C=CC(=C3OC2=C1O)O)OC)OC
• InChI: InChI=1S/C17H16O5/c1-9-14(21-3)8-10-4-5-11-13(20-2)7-6-12(18)17(11)22-16(10)15(9)19/h4-8,18-19H,1-3H3
• InChI Key: ONNAYQNJOKQYOH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL510988
• InChI=1/C17H16O5/c1-9-14(21-3)8-10-4-5-11-13(20-2)7-6-12(18)17(11)22-16(10)15(9)19/h4-8,18-19H,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	+	0.8370	83.70%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4408	44.08%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4623	46.23%
P-glycoprotein inhibitior	-	0.7206	72.06%
P-glycoprotein substrate	-	0.8449	84.49%
CYP3A4 substrate	+	0.5211	52.11%
CYP2C9 substrate	+	0.6108	61.08%
CYP2D6 substrate	-	0.6908	69.08%
CYP3A4 inhibition	-	0.5556	55.56%
CYP2C9 inhibition	-	0.8632	86.32%
CYP2C19 inhibition	+	0.5616	56.16%
CYP2D6 inhibition	-	0.7466	74.66%
CYP1A2 inhibition	+	0.7706	77.06%
CYP2C8 inhibition	+	0.6090	60.90%
CYP inhibitory promiscuity	+	0.7858	78.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9151	91.51%
Carcinogenicity (trinary)	Non-required	0.4470	44.70%
Eye corrosion	-	0.9844	98.44%
Eye irritation	+	0.7963	79.63%
Skin irritation	-	0.7172	71.72%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6048	60.48%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5594	55.94%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8344	83.44%
Acute Oral Toxicity (c)	II	0.5315	53.15%
Estrogen receptor binding	+	0.9052	90.52%
Androgen receptor binding	+	0.6663	66.63%
Thyroid receptor binding	+	0.8737	87.37%
Glucocorticoid receptor binding	+	0.8473	84.73%
Aromatase binding	+	0.8266	82.66%
PPAR gamma	+	0.7233	72.33%
Honey bee toxicity	-	0.8982	89.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9651	96.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.91%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.63%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	89.79%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.01%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.77%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.66%	90.00%
CHEMBL3194	P02766	Transthyretin	83.04%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	82.94%	90.20%
CHEMBL2535	P11166	Glucose transporter	82.60%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.04%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.33%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.20%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.91%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.52%	98.95%

Plants that contains it

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

Cross-Links

• PubChem: 11623581
• NPASS: NPC37196
• LOTUS: LTS0274363
• wikiData: Q105194956