Bauhiniastatin 2

Details

• Internal ID: aa15dd8f-7862-476d-b1e8-64ce63b9d157
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 3,4-dimethoxy-2-methylbenzo[b][1]benzoxepine-1,7-diol
• SMILES (Canonical): CC1=C(C2=C(C=CC3=C(C=CC=C3O2)O)C(=C1OC)OC)O
• SMILES (Isomeric): CC1=C(C2=C(C=CC3=C(C=CC=C3O2)O)C(=C1OC)OC)O
• InChI: InChI=1S/C17H16O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-8,18-19H,1-3H3
• InChI Key: RFGJXYPXWRVBTQ-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

• CHEMBL482245
• InChI=1/C17H16O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/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	+	0.6874	68.74%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4408	44.08%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6823	68.23%
P-glycoprotein substrate	-	0.9077	90.77%
CYP3A4 substrate	+	0.5133	51.33%
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	+	0.5415	54.15%
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	+	0.9096	90.96%
Skin irritation	-	0.7172	71.72%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5667	56.67%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8604	86.04%
Acute Oral Toxicity (c)	II	0.5315	53.15%
Estrogen receptor binding	+	0.8421	84.21%
Androgen receptor binding	+	0.5866	58.66%
Thyroid receptor binding	+	0.8475	84.75%
Glucocorticoid receptor binding	+	0.8313	83.13%
Aromatase binding	+	0.7094	70.94%
PPAR gamma	+	0.7051	70.51%
Honey bee toxicity	-	0.9512	95.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.71%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.14%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.93%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.16%	93.56%
CHEMBL1951	P21397	Monoamine oxidase A	82.11%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.74%	96.09%

Plants that contains it

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

Cross-Links

• PubChem: 11609116
• NPASS: NPC94236
• LOTUS: LTS0051653
• wikiData: Q105235382