Strepantibin B

Details

• Internal ID: af62388a-1525-4257-865e-e60b4594bf8d
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2,2-dimethyl-4,7-diphenyl-1,3-benzoxazol-6-one
• SMILES (Canonical): CC1(N=C2C(=CC(=O)C(=C2O1)C3=CC=CC=C3)C4=CC=CC=C4)C
• SMILES (Isomeric): CC1(N=C2C(=CC(=O)C(=C2O1)C3=CC=CC=C3)C4=CC=CC=C4)C
• InChI: InChI=1S/C21H17NO2/c1-21(2)22-19-16(14-9-5-3-6-10-14)13-17(23)18(20(19)24-21)15-11-7-4-8-12-15/h3-13H,1-2H3
• InChI Key: QUVACELBKBUEBZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₇NO₂
• Molecular Weight: 315.40 g/mol
• Exact Mass: 315.125928785 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Strepantibin B
• BDBM50505248

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7014	70.14%
Blood Brain Barrier	+	0.8379	83.79%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Plasma membrane	0.4706	47.06%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9328	93.28%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8339	83.39%
P-glycoprotein inhibitior	+	0.5817	58.17%
P-glycoprotein substrate	-	0.9203	92.03%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.9237	92.37%
CYP2C9 inhibition	+	0.5428	54.28%
CYP2C19 inhibition	+	0.5750	57.50%
CYP2D6 inhibition	-	0.8447	84.47%
CYP1A2 inhibition	+	0.6751	67.51%
CYP2C8 inhibition	-	0.7078	70.78%
CYP inhibitory promiscuity	+	0.8917	89.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4908	49.08%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.5462	54.62%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7459	74.59%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.8178	81.78%
skin sensitisation	-	0.7038	70.38%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7620	76.20%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	+	0.9248	92.48%
Androgen receptor binding	+	0.8999	89.99%
Thyroid receptor binding	+	0.8041	80.41%
Glucocorticoid receptor binding	+	0.7635	76.35%
Aromatase binding	+	0.8940	89.40%
PPAR gamma	+	0.6306	63.06%
Honey bee toxicity	-	0.9168	91.68%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9222	92.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.27%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	96.01%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.30%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.74%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.39%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.76%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	84.28%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.12%	81.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.99%	96.67%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	80.45%	95.72%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720921
• LOTUS: LTS0188542
• wikiData: Q104196228