CID 136775294

Details

• Internal ID: d7ced1a8-5c51-4641-b3fb-fd9fbfe9e476
• Taxonomy: Benzenoids > Pyrenes > Benzopyrenes
• IUPAC Name: 12,17-dichloro-9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4(25),5,9,11,13,15,17,19,21(26),23-tridecaene-7,22-dione
• SMILES (Canonical): CC1=CC(=O)C2=C3C1=C4C(=CC(=O)C5=C4C6=C7C(=C(C(=C(C7=C5O)O)Cl)O)C8=C(C(=C(C(=C2O)C8=C36)O)Cl)O)C
• SMILES (Isomeric): CC1=CC(=O)C2=C3C1=C4C(=CC(=O)C5=C4C6=C7C(=C(C(=C(C7=C5O)O)Cl)O)C8=C(C(=C(C(=C2O)C8=C36)O)Cl)O)C
• InChI: InChI=1S/C30H14Cl2O8/c1-5-3-7(33)11-13-9(5)10-6(2)4-8(34)12-14(10)16-15(13)17-19(27(37)23(31)29(39)21(17)25(11)35)20-18(16)22(26(12)36)30(40)24(32)28(20)38/h3-4,35-40H,1-2H3
• InChI Key: GVMGQHHCKWJOTF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₄Cl₂O₈
• Molecular Weight: 573.30 g/mol
• Exact Mass: 572.0065728 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.39
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	-	0.5991	59.91%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7690	76.90%
OATP2B1 inhibitior	+	0.5787	57.87%
OATP1B1 inhibitior	+	0.8860	88.60%
OATP1B3 inhibitior	+	0.8576	85.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7445	74.45%
P-glycoprotein inhibitior	-	0.7273	72.73%
P-glycoprotein substrate	-	0.9679	96.79%
CYP3A4 substrate	-	0.5454	54.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8712	87.12%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.9051	90.51%
CYP2C19 inhibition	+	0.8070	80.70%
CYP2D6 inhibition	-	0.5054	50.54%
CYP1A2 inhibition	+	0.8515	85.15%
CYP2C8 inhibition	-	0.8870	88.70%
CYP inhibitory promiscuity	+	0.8651	86.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7165	71.65%
Carcinogenicity (trinary)	Non-required	0.4848	48.48%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.5400	54.00%
Skin irritation	+	0.5389	53.89%
Skin corrosion	-	0.8424	84.24%
Ames mutagenesis	-	0.6564	65.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3904	39.04%
Micronuclear	+	0.7274	72.74%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6320	63.20%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5569	55.69%
Acute Oral Toxicity (c)	III	0.4061	40.61%
Estrogen receptor binding	+	0.8486	84.86%
Androgen receptor binding	+	0.6275	62.75%
Thyroid receptor binding	+	0.5293	52.93%
Glucocorticoid receptor binding	+	0.7452	74.52%
Aromatase binding	-	0.5159	51.59%
PPAR gamma	+	0.8351	83.51%
Honey bee toxicity	-	0.9624	96.24%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	95.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.08%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.59%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.05%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.79%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.65%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136775294
• LOTUS: LTS0210921
• wikiData: Q77278769