CID 162872420

Details

• Internal ID: 51cf3563-3d10-43e5-a3c2-e88588101582
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• SMILES (Canonical): CC1C(C=CC2(O1)OC3=C(C4=C(C(=C3O2)C5=CC=C(C=C5)O)OC6(O4)C=CC(C(O6)C)O)C7=CC=C(C=C7)O)O
• SMILES (Isomeric): CC1C(C=CC2(O1)OC3=C(C4=C(C(=C3O2)C5=CC=C(C=C5)O)OC6(O4)C=CC(C(O6)C)O)C7=CC=C(C=C7)O)O
• InChI: InChI=1S/C30H26O10/c1-15-21(33)11-13-29(35-15)37-25-23(17-3-7-19(31)8-4-17)27-28(40-30(39-27)14-12-22(34)16(2)36-30)24(26(25)38-29)18-5-9-20(32)10-6-18/h3-16,21-22,31-34H,1-2H3
• InChI Key: ZSWKCSFBENJTNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₀
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.15259702 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9654	96.54%
Caco-2	-	0.7524	75.24%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7478	74.78%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8575	85.75%
OATP1B3 inhibitior	+	0.8789	87.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8661	86.61%
P-glycoprotein inhibitior	+	0.7170	71.70%
P-glycoprotein substrate	-	0.7499	74.99%
CYP3A4 substrate	+	0.5336	53.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6772	67.72%
CYP3A4 inhibition	-	0.5717	57.17%
CYP2C9 inhibition	+	0.6671	66.71%
CYP2C19 inhibition	+	0.5918	59.18%
CYP2D6 inhibition	-	0.8422	84.22%
CYP1A2 inhibition	-	0.6837	68.37%
CYP2C8 inhibition	+	0.6633	66.33%
CYP inhibitory promiscuity	+	0.7640	76.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4785	47.85%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.7122	71.22%
Skin irritation	-	0.6933	69.33%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7578	75.78%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8026	80.26%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5500	55.00%
Acute Oral Toxicity (c)	III	0.4264	42.64%
Estrogen receptor binding	+	0.7733	77.33%
Androgen receptor binding	+	0.8134	81.34%
Thyroid receptor binding	+	0.7253	72.53%
Glucocorticoid receptor binding	+	0.7411	74.11%
Aromatase binding	+	0.5803	58.03%
PPAR gamma	+	0.7128	71.28%
Honey bee toxicity	-	0.8572	85.72%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9852	98.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	97.55%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.74%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.30%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.39%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.31%	93.10%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.72%	91.71%
CHEMBL206	P03372	Estrogen receptor alpha	86.61%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.92%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	81.76%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.16%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.02%	94.73%
CHEMBL1944	P08473	Neprilysin	80.87%	92.63%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.70%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.57%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162872420
• LOTUS: LTS0234474
• wikiData: Q104202760