Penicibrocazine E

Details

• Internal ID: 21486b3f-30fc-4c02-87f0-076d47353b6b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (1R,4R,5R,9R,11R,14R,15S,19S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icos-6-ene-2,8,12,18-tetrone
• InChI: InChI=1S/C20H24N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3,5,9-10,13-16,25-26H,4,6-8H2,1-2H3/t9-,10+,13+,14-,15+,16+,19+,20+/m0/s1
• InChI Key: QOXQVMHGUNMPOZ-BHACCYINSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄N₂O₆S₂
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.10757884 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.22
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8105	81.05%
Caco-2	-	0.7272	72.72%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7465	74.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7742	77.42%
BSEP inhibitior	-	0.7169	71.69%
P-glycoprotein inhibitior	-	0.5419	54.19%
P-glycoprotein substrate	-	0.6408	64.08%
CYP3A4 substrate	+	0.5957	59.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.8128	81.28%
CYP2C9 inhibition	-	0.8178	81.78%
CYP2C19 inhibition	-	0.7820	78.20%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	-	0.8719	87.19%
CYP2C8 inhibition	-	0.8027	80.27%
CYP inhibitory promiscuity	-	0.8674	86.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5660	56.60%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9574	95.74%
Skin irritation	-	0.7601	76.01%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.6828	68.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5913	59.13%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6960	69.60%
skin sensitisation	-	0.8572	85.72%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.4948	49.48%
Acute Oral Toxicity (c)	III	0.5900	59.00%
Estrogen receptor binding	+	0.5948	59.48%
Androgen receptor binding	+	0.7247	72.47%
Thyroid receptor binding	-	0.5979	59.79%
Glucocorticoid receptor binding	+	0.6820	68.20%
Aromatase binding	-	0.5592	55.92%
PPAR gamma	+	0.5484	54.84%
Honey bee toxicity	-	0.7692	76.92%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7610	76.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.71%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.33%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.19%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.23%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.18%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.91%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.91%	90.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.29%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583686
• LOTUS: LTS0201322
• wikiData: Q75065452