Porothramycin A

Details

• Internal ID: 1b09f53f-5941-4830-9c49-93da565d0a93
• Taxonomy: Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
• IUPAC Name: 3-(6-hydroxy-4-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-N,N-dimethylprop-2-enamide
• InChI: InChI=1S/C18H21N3O4/c1-20(2)15(22)8-7-11-9-13-17(23)19-16-12(18(24)21(13)10-11)5-4-6-14(16)25-3/h4-8,10,13,17,19,23H,9H2,1-3H3
• InChI Key: OQMYRVPMCIOFHL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁N₃O₄
• Molecular Weight: 343.40 g/mol
• Exact Mass: 343.15320616 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.5740	57.40%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7539	75.39%
OATP2B1 inhibitior	-	0.7123	71.23%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9318	93.18%
BSEP inhibitior	+	0.6667	66.67%
P-glycoprotein inhibitior	-	0.5340	53.40%
P-glycoprotein substrate	+	0.6001	60.01%
CYP3A4 substrate	+	0.6796	67.96%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	-	0.7077	70.77%
CYP2C9 inhibition	-	0.7341	73.41%
CYP2C19 inhibition	-	0.7383	73.83%
CYP2D6 inhibition	-	0.8657	86.57%
CYP1A2 inhibition	-	0.6165	61.65%
CYP2C8 inhibition	-	0.7146	71.46%
CYP inhibitory promiscuity	-	0.7973	79.73%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6318	63.18%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9885	98.85%
Skin irritation	-	0.7928	79.28%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4567	45.67%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8676	86.76%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5465	54.65%
Acute Oral Toxicity (c)	III	0.6183	61.83%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5848	58.48%
Thyroid receptor binding	+	0.7433	74.33%
Glucocorticoid receptor binding	+	0.5626	56.26%
Aromatase binding	-	0.5918	59.18%
PPAR gamma	-	0.5518	55.18%
Honey bee toxicity	-	0.8452	84.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8599	85.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.22%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.61%	85.14%
CHEMBL2535	P11166	Glucose transporter	88.54%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.12%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.64%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.04%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.01%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.48%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.18%	97.14%
CHEMBL2443	P49862	Kallikrein 7	81.68%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.17%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.02%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78409931
• LOTUS: LTS0018122
• wikiData: Q77382862