4-Prop-2-enyl-2-[5-prop-2-enyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phenyl]phenol

Details

• Internal ID: 3716d1fe-0fba-4150-b08e-d297e7032c68
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 4-prop-2-enyl-2-[5-prop-2-enyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phenyl]phenol
• SMILES (Canonical): CC1(C2CCC1(C(C2)OC3=C(C=C(C=C3)CC=C)C4=C(C=CC(=C4)CC=C)O)C)C
• SMILES (Isomeric): CC1(C2CCC1(C(C2)OC3=C(C=C(C=C3)CC=C)C4=C(C=CC(=C4)CC=C)O)C)C
• InChI: InChI=1S/C28H34O2/c1-6-8-19-10-12-24(29)22(16-19)23-17-20(9-7-2)11-13-25(23)30-26-18-21-14-15-28(26,5)27(21,3)4/h6-7,10-13,16-17,21,26,29H,1-2,8-9,14-15,18H2,3-5H3
• InChI Key: WDJOGJXRIXJSCD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₂
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.255880323 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.11
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5152	51.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7311	73.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	+	0.8121	81.21%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9906	99.06%
P-glycoprotein inhibitior	+	0.8355	83.55%
P-glycoprotein substrate	-	0.6116	61.16%
CYP3A4 substrate	+	0.6453	64.53%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	+	0.3577	35.77%
CYP3A4 inhibition	-	0.7821	78.21%
CYP2C9 inhibition	-	0.7815	78.15%
CYP2C19 inhibition	+	0.5844	58.44%
CYP2D6 inhibition	-	0.9192	91.92%
CYP1A2 inhibition	-	0.6423	64.23%
CYP2C8 inhibition	+	0.8273	82.73%
CYP inhibitory promiscuity	-	0.5388	53.88%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6245	62.45%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9301	93.01%
Skin irritation	-	0.7730	77.30%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9018	90.18%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5470	54.70%
skin sensitisation	-	0.7319	73.19%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.8208	82.08%
Acute Oral Toxicity (c)	III	0.7736	77.36%
Estrogen receptor binding	+	0.8009	80.09%
Androgen receptor binding	+	0.6907	69.07%
Thyroid receptor binding	+	0.8185	81.85%
Glucocorticoid receptor binding	+	0.8109	81.09%
Aromatase binding	+	0.8451	84.51%
PPAR gamma	+	0.7911	79.11%
Honey bee toxicity	-	0.7332	73.32%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.64%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.52%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.38%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.87%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.35%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.35%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.52%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.05%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.09%	89.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.67%	82.69%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.57%	91.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.92%	95.17%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.75%	97.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.55%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.35%	92.62%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.31%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.15%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.01%	95.58%

Plants that contains it

• Magnolia officinalis

Cross-Links

• PubChem: 13337240
• LOTUS: LTS0087719
• wikiData: Q105302420