CID 101683321

Details

• Internal ID: 035eb85f-6b3a-49f8-8c30-c8b4dbb635a9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• InChI: InChI=1S/C30H26O10/c1-15(31)21-11-13-29(35-21)37-25-23(17-3-7-19(33)8-4-17)27-28(40-30(39-27)14-12-22(36-30)16(2)32)24(26(25)38-29)18-5-9-20(34)10-6-18/h3-16,21-22,31-34H,1-2H3/t15-,16-,21+,22+,29?,30?/m0/s1
• InChI Key: BSYSLLOYYVSZSS-SHNJVKKZSA-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: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	-	0.7809	78.09%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7014	70.14%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8675	86.75%
OATP1B3 inhibitior	+	0.8073	80.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9289	92.89%
P-glycoprotein inhibitior	+	0.7266	72.66%
P-glycoprotein substrate	-	0.7928	79.28%
CYP3A4 substrate	+	0.5147	51.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6772	67.72%
CYP3A4 inhibition	-	0.5719	57.19%
CYP2C9 inhibition	+	0.6770	67.70%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8020	80.20%
CYP1A2 inhibition	-	0.6051	60.51%
CYP2C8 inhibition	+	0.5959	59.59%
CYP inhibitory promiscuity	+	0.8027	80.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9108	91.08%
Carcinogenicity (trinary)	Danger	0.4449	44.49%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.7451	74.51%
Skin irritation	-	0.7109	71.09%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6449	64.49%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7832	78.32%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6266	62.66%
Acute Oral Toxicity (c)	III	0.5316	53.16%
Estrogen receptor binding	+	0.7816	78.16%
Androgen receptor binding	+	0.8095	80.95%
Thyroid receptor binding	+	0.7285	72.85%
Glucocorticoid receptor binding	+	0.7337	73.37%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	+	0.7249	72.49%
Honey bee toxicity	-	0.8265	82.65%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9877	98.77%

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	97.17%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL240	Q12809	HERG	94.55%	89.76%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.94%	85.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.91%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.72%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.39%	89.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.43%	83.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.88%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.76%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	84.67%	94.73%
CHEMBL206	P03372	Estrogen receptor alpha	84.00%	97.64%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.75%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101683321
• LOTUS: LTS0199252
• wikiData: Q104945467