Neopyrrolomycin B

Details

• Internal ID: 8db4f26f-c568-4189-b7e5-1fac12fde7f3
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
• IUPAC Name: 3,4,5-trichloro-2-(2,3,4-trichloropyrrol-1-yl)phenol
• InChI: InChI=1S/C10H3Cl6NO/c11-3-1-5(18)9(8(15)6(3)13)17-2-4(12)7(14)10(17)16/h1-2,18H
• InChI Key: NTKHEOJBPXFULD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₃Cl₆NO
• Molecular Weight: 365.80 g/mol
• Exact Mass: 364.831630 g/mol
• Topological Polar Surface Area (TPSA): 25.20 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 3,4,5-trichloro-2-(2,3,4-trichloro-1H-pyrrol-1-yl)phenol
• CHEBI:66615
• 3,4,5-trichloro-2-(2,3,4-trichloropyrrol-1-yl)phenol
• RefChem:165370
• 1125638-83-6
• CHEMBL564925
• Q27135234

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.7863	78.63%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4827	48.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6993	69.93%
P-glycoprotein inhibitior	-	0.9399	93.99%
P-glycoprotein substrate	-	0.9560	95.60%
CYP3A4 substrate	-	0.5995	59.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7878	78.78%
CYP3A4 inhibition	-	0.9483	94.83%
CYP2C9 inhibition	-	0.6269	62.69%
CYP2C19 inhibition	-	0.5941	59.41%
CYP2D6 inhibition	-	0.6614	66.14%
CYP1A2 inhibition	+	0.8651	86.51%
CYP2C8 inhibition	-	0.8923	89.23%
CYP inhibitory promiscuity	+	0.7949	79.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7196	71.96%
Carcinogenicity (trinary)	Non-required	0.4933	49.33%
Eye corrosion	-	0.9724	97.24%
Eye irritation	+	0.6904	69.04%
Skin irritation	-	0.7137	71.37%
Skin corrosion	-	0.9277	92.77%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8016	80.16%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7798	77.98%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6062	60.62%
Acute Oral Toxicity (c)	III	0.6331	63.31%
Estrogen receptor binding	+	0.8856	88.56%
Androgen receptor binding	-	0.6823	68.23%
Thyroid receptor binding	+	0.7405	74.05%
Glucocorticoid receptor binding	+	0.8844	88.44%
Aromatase binding	-	0.4841	48.41%
PPAR gamma	+	0.9561	95.61%
Honey bee toxicity	-	0.9503	95.03%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8300	83.00%
Fish aquatic toxicity	+	0.8922	89.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.18%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.83%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.88%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.65%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.53%	86.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.30%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.67%	99.15%
CHEMBL4208	P20618	Proteasome component C5	82.68%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.44%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.47%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.42%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25227595
• LOTUS: LTS0104640
• wikiData: Q27135234