Bazzanin Q

Details

• Internal ID: 011a5246-3380-45b8-8191-8df3f6670da5
• Taxonomy: Benzenoids > Phenols > Halophenols
• IUPAC Name: (20Z)-4,6,12,17,23,26-hexachloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(25),2,4,6,10(28),11,13,15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol
• InChI: InChI=1S/C28H16Cl6O4/c29-19-10-18-15-9-22(32)28(38)23(33)13(15)3-1-11-5-16(25(35)20(30)7-11)17-6-12(8-21(31)26(17)36)2-4-14(19)24(34)27(18)37/h2,4-10,35-38H,1,3H2/b4-2-
• InChI Key: MDOMQLVGLJBUIB-RQOWECAXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₁₆Cl₆O₄
• Molecular Weight: 629.10 g/mol
• Exact Mass: 627.915025 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 10.20
• Atomic LogP (AlogP): 10.03
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• NSC703871
• CHEMBL1967006
• NSC-703871

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	-	0.7894	78.94%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8396	83.96%
OATP2B1 inhibitior	+	0.5682	56.82%
OATP1B1 inhibitior	+	0.8273	82.73%
OATP1B3 inhibitior	+	0.9227	92.27%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9748	97.48%
P-glycoprotein inhibitior	-	0.4562	45.62%
P-glycoprotein substrate	-	0.7801	78.01%
CYP3A4 substrate	+	0.5861	58.61%
CYP2C9 substrate	-	0.6189	61.89%
CYP2D6 substrate	-	0.6881	68.81%
CYP3A4 inhibition	-	0.5643	56.43%
CYP2C9 inhibition	+	0.9140	91.40%
CYP2C19 inhibition	+	0.8584	85.84%
CYP2D6 inhibition	-	0.8245	82.45%
CYP1A2 inhibition	+	0.9211	92.11%
CYP2C8 inhibition	+	0.4646	46.46%
CYP inhibitory promiscuity	+	0.7594	75.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6203	62.03%
Carcinogenicity (trinary)	Non-required	0.4955	49.55%
Eye corrosion	-	0.9552	95.52%
Eye irritation	-	0.8211	82.11%
Skin irritation	+	0.5715	57.15%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7616	76.16%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5442	54.42%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7859	78.59%
Acute Oral Toxicity (c)	III	0.5875	58.75%
Estrogen receptor binding	+	0.8858	88.58%
Androgen receptor binding	+	0.8069	80.69%
Thyroid receptor binding	+	0.7516	75.16%
Glucocorticoid receptor binding	+	0.9011	90.11%
Aromatase binding	+	0.6764	67.64%
PPAR gamma	+	0.9498	94.98%
Honey bee toxicity	-	0.8621	86.21%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.13%	95.34%
CHEMBL2581	P07339	Cathepsin D	87.90%	98.95%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	86.78%	91.79%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.71%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.50%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.45%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.42%	90.00%
CHEMBL2056	P21728	Dopamine D1 receptor	80.43%	91.00%

Plants that contains it

• Lepidozia incurvata

Cross-Links

• PubChem: 5470645
• LOTUS: LTS0048391
• wikiData: Q105161871