CID 162907278

Details

• Internal ID: ebf949da-8bdd-46c0-862d-d9060c656634
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• InChI: InChI=1S/C30H26O10/c1-15(31)22-12-14-30(36-22)39-27-23(17-3-7-19(32)8-4-17)25-26(38-29(37-25)13-11-21(34)16(2)35-29)24(28(27)40-30)18-5-9-20(33)10-6-18/h3-16,21-22,31-34H,1-2H3
• InChI Key: UJKDXFKJBFOVMM-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: 3

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	-	0.7600	76.00%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7478	74.78%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8513	85.13%
OATP1B3 inhibitior	+	0.8789	87.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8988	89.88%
P-glycoprotein inhibitior	+	0.7388	73.88%
P-glycoprotein substrate	-	0.5862	58.62%
CYP3A4 substrate	+	0.5628	56.28%
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	+	0.5300	53.00%
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	-	0.7845	78.45%
Skin irritation	-	0.6933	69.33%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7546	75.46%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8026	80.26%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6871	68.71%
Acute Oral Toxicity (c)	III	0.4264	42.64%
Estrogen receptor binding	+	0.7968	79.68%
Androgen receptor binding	+	0.8122	81.22%
Thyroid receptor binding	+	0.7225	72.25%
Glucocorticoid receptor binding	+	0.7392	73.92%
Aromatase binding	+	0.6094	60.94%
PPAR gamma	+	0.6900	69.00%
Honey bee toxicity	-	0.7823	78.23%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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	97.28%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.71%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.32%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.40%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.30%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.21%	99.15%
CHEMBL206	P03372	Estrogen receptor alpha	86.77%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.44%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	83.29%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.12%	83.10%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.09%	91.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.57%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162907278
• LOTUS: LTS0204387
• wikiData: Q105273996