Strepantibin A

Details

• Internal ID: 37251419-8008-42a3-8188-b53ba62a52d8
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (6R)-6-hydroxy-3-methoxy-6-(2-oxopropyl)-2,5-diphenylcyclohexa-2,4-dien-1-one
• InChI: InChI=1S/C22H20O4/c1-15(23)14-22(25)18(16-9-5-3-6-10-16)13-19(26-2)20(21(22)24)17-11-7-4-8-12-17/h3-13,25H,14H2,1-2H3/t22-/m1/s1
• InChI Key: HLMIOVVAXKAAMF-JOCHJYFZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₄
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• Strepantibin A
• BDBM50505250

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.7664	76.64%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8529	85.29%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9315	93.15%
P-glycoprotein inhibitior	-	0.4805	48.05%
P-glycoprotein substrate	-	0.7898	78.98%
CYP3A4 substrate	-	0.5110	51.10%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.8536	85.36%
CYP3A4 inhibition	-	0.8292	82.92%
CYP2C9 inhibition	-	0.7545	75.45%
CYP2C19 inhibition	-	0.5564	55.64%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	-	0.7318	73.18%
CYP inhibitory promiscuity	-	0.7679	76.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7393	73.93%
Carcinogenicity (trinary)	Non-required	0.6093	60.93%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.7958	79.58%
Skin irritation	-	0.8131	81.31%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5645	56.45%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	+	0.7396	73.96%
skin sensitisation	-	0.6573	65.73%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5755	57.55%
Acute Oral Toxicity (c)	III	0.5387	53.87%
Estrogen receptor binding	+	0.8573	85.73%
Androgen receptor binding	+	0.8170	81.70%
Thyroid receptor binding	-	0.5905	59.05%
Glucocorticoid receptor binding	-	0.4769	47.69%
Aromatase binding	+	0.6477	64.77%
PPAR gamma	+	0.6501	65.01%
Honey bee toxicity	-	0.8289	82.89%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9787	97.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.41%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.74%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.65%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.16%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.55%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.50%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.10%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139053061
• LOTUS: LTS0257133
• wikiData: Q105030209