Brocazine E

Details

• Internal ID: bcda1983-3039-4c27-8c81-355c61c19423
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
• IUPAC Name: (1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,16-diene-2,12-dione
• SMILES (Canonical): C1C2C(C=CC(C2N3C14C(=O)N5C6C(CC5(C3=O)SS4)C(C=CC6O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H](C=C[C@@H]([C@H]2N3[C@]14C(=O)N5[C@H]6[C@H](C[C@]5(C3=O)SS4)[C@H](C=C[C@@H]6O)O)O)O
• InChI: InChI=1S/C18H20N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-14,21-24H,5-6H2/t7-,8-,9+,10+,11+,12+,13+,14+,17-,18-/m1/s1
• InChI Key: YCFNNAYJKHOFND-FQPNBHNHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₂O₆S₂
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.07627871 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.19
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• CHEMBL3327047

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8467	84.67%
Caco-2	-	0.7524	75.24%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7177	71.77%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9597	95.97%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9316	93.16%
BSEP inhibitior	-	0.9247	92.47%
P-glycoprotein inhibitior	-	0.7189	71.89%
P-glycoprotein substrate	-	0.9207	92.07%
CYP3A4 substrate	-	0.5283	52.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8006	80.06%
CYP3A4 inhibition	-	0.5479	54.79%
CYP2C9 inhibition	-	0.6397	63.97%
CYP2C19 inhibition	-	0.7009	70.09%
CYP2D6 inhibition	-	0.8615	86.15%
CYP1A2 inhibition	-	0.7521	75.21%
CYP2C8 inhibition	-	0.9773	97.73%
CYP inhibitory promiscuity	-	0.7805	78.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9366	93.66%
Skin irritation	-	0.7452	74.52%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5603	56.03%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.5961	59.61%
skin sensitisation	-	0.8465	84.65%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6260	62.60%
Acute Oral Toxicity (c)	III	0.5354	53.54%
Estrogen receptor binding	+	0.6819	68.19%
Androgen receptor binding	+	0.6790	67.90%
Thyroid receptor binding	+	0.5192	51.92%
Glucocorticoid receptor binding	+	0.5736	57.36%
Aromatase binding	-	0.5226	52.26%
PPAR gamma	+	0.6436	64.36%
Honey bee toxicity	-	0.6301	63.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7203	72.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.91%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.48%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.56%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.90%	95.56%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	80.14%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118712035
• LOTUS: LTS0093800
• wikiData: Q77512031