Penicibrocazine D

Details

• Internal ID: 44666062-7109-4c12-bbac-f21837ee69fe
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (1R,4R,5S,9S,11R,14S,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12,18-tetrone
• SMILES (Canonical): CSC12CC3C(N1C(=O)C4(CC5C(N4C2=O)C(CCC5=O)O)SC)C(CCC3=O)O
• SMILES (Isomeric): CS[C@@]12C[C@@H]3[C@H](N1C(=O)[C@@]4(C[C@H]5[C@@H](N4C2=O)[C@H](CCC5=O)O)SC)[C@H](CCC3=O)O
• InChI: InChI=1S/C20H26N2O6S2/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/h9-10,13-16,25-26H,3-8H2,1-2H3/t9-,10+,13-,14-,15-,16+,19+,20+/m0/s1
• InChI Key: FZVZQZDYZWKKHU-XQDXIULDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₂O₆S₂
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.12322890 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): 0.00
• 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	+	0.6992	69.92%
Caco-2	-	0.6954	69.54%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7320	73.20%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8143	81.43%
BSEP inhibitior	-	0.6278	62.78%
P-glycoprotein inhibitior	-	0.5571	55.71%
P-glycoprotein substrate	-	0.8399	83.99%
CYP3A4 substrate	+	0.5412	54.12%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8090	80.90%
CYP3A4 inhibition	-	0.8338	83.38%
CYP2C9 inhibition	-	0.8457	84.57%
CYP2C19 inhibition	-	0.7960	79.60%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	-	0.8826	88.26%
CYP2C8 inhibition	-	0.9140	91.40%
CYP inhibitory promiscuity	-	0.8953	89.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9186	91.86%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.7528	75.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5607	56.07%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6261	62.61%
skin sensitisation	-	0.8632	86.32%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.5094	50.94%
Acute Oral Toxicity (c)	III	0.5933	59.33%
Estrogen receptor binding	+	0.6328	63.28%
Androgen receptor binding	+	0.7345	73.45%
Thyroid receptor binding	-	0.5637	56.37%
Glucocorticoid receptor binding	+	0.6398	63.98%
Aromatase binding	-	0.5360	53.60%
PPAR gamma	+	0.5241	52.41%
Honey bee toxicity	-	0.7852	78.52%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.4193	41.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.64%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.52%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.66%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.31%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585885
• LOTUS: LTS0036422
• wikiData: Q77494066