Porothramycin B

Details

• Internal ID: 1fb2f202-b8fb-409c-abbd-476216f1d1ec
• Taxonomy: Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
• IUPAC Name: 3-(4,6-dimethoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-N,N-dimethylprop-2-enamide
• InChI: InChI=1S/C19H23N3O4/c1-21(2)16(23)9-8-12-10-14-18(26-4)20-17-13(19(24)22(14)11-12)6-5-7-15(17)25-3/h5-9,11,14,18,20H,10H2,1-4H3
• InChI Key: XCFSBOSFMAOQAL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃N₃O₄
• Molecular Weight: 357.40 g/mol
• Exact Mass: 357.16885622 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.7354	73.54%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6881	68.81%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9068	90.68%
BSEP inhibitior	+	0.7613	76.13%
P-glycoprotein inhibitior	+	0.7455	74.55%
P-glycoprotein substrate	+	0.6404	64.04%
CYP3A4 substrate	+	0.6760	67.60%
CYP2C9 substrate	-	0.8102	81.02%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.6533	65.33%
CYP2C9 inhibition	-	0.6616	66.16%
CYP2C19 inhibition	-	0.6778	67.78%
CYP2D6 inhibition	-	0.8757	87.57%
CYP1A2 inhibition	+	0.5430	54.30%
CYP2C8 inhibition	-	0.6201	62.01%
CYP inhibitory promiscuity	-	0.5757	57.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9872	98.72%
Skin irritation	-	0.8025	80.25%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4288	42.88%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8729	87.29%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5878	58.78%
Acute Oral Toxicity (c)	III	0.6186	61.86%
Estrogen receptor binding	+	0.6333	63.33%
Androgen receptor binding	+	0.6525	65.25%
Thyroid receptor binding	+	0.7316	73.16%
Glucocorticoid receptor binding	+	0.6194	61.94%
Aromatase binding	-	0.5465	54.65%
PPAR gamma	+	0.6070	60.70%
Honey bee toxicity	-	0.8502	85.02%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8902	89.02%

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	99.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.69%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.71%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.30%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.01%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.29%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL2443	P49862	Kallikrein 7	84.96%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.90%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.07%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.82%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.34%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.23%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	80.89%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 343257
• LOTUS: LTS0172701
• wikiData: Q75064023