4''-Deoxyisoterprenin

Details

• Internal ID: 5f2c2e2c-0428-47a3-813c-de17039bebd2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: 2-[4-hydroxy-3-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-phenylphenol
• InChI: InChI=1S/C25H26O5/c1-16(2)12-13-30-21-14-18(10-11-20(21)26)23-22(28-3)15-19(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-12,14-15,26-27H,13H2,1-4H3
• InChI Key: ZIEWHNVQIGXHRC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₅
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.17802393 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.79
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 2-[4-hydroxy-3-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-phenylphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.6193	61.93%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8647	86.47%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9065	90.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9743	97.43%
P-glycoprotein inhibitior	+	0.8511	85.11%
P-glycoprotein substrate	-	0.8223	82.23%
CYP3A4 substrate	+	0.5218	52.18%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	+	0.3710	37.10%
CYP3A4 inhibition	-	0.6853	68.53%
CYP2C9 inhibition	+	0.7744	77.44%
CYP2C19 inhibition	+	0.8979	89.79%
CYP2D6 inhibition	-	0.6545	65.45%
CYP1A2 inhibition	+	0.8374	83.74%
CYP2C8 inhibition	+	0.8805	88.05%
CYP inhibitory promiscuity	+	0.9024	90.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8278	82.78%
Carcinogenicity (trinary)	Non-required	0.7303	73.03%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.6226	62.26%
Skin irritation	-	0.8372	83.72%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8002	80.02%
Micronuclear	-	0.5226	52.26%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7469	74.69%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7368	73.68%
Acute Oral Toxicity (c)	III	0.6404	64.04%
Estrogen receptor binding	+	0.8654	86.54%
Androgen receptor binding	+	0.8021	80.21%
Thyroid receptor binding	+	0.7357	73.57%
Glucocorticoid receptor binding	+	0.8466	84.66%
Aromatase binding	+	0.7798	77.98%
PPAR gamma	+	0.7979	79.79%
Honey bee toxicity	-	0.8961	89.61%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	98.24%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.09%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.25%	99.15%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.06%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.49%	95.50%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.37%	98.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.83%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.48%	94.03%
CHEMBL1255126	O15151	Protein Mdm4	84.90%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.71%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.86%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.36%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23630786
• LOTUS: LTS0159432
• wikiData: Q77495391