3-(3,7-Dimethylocta-2,6-dienyl)-5-[2-[4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol

Details

• Internal ID: 631a87e3-59ce-413e-9194-542b0d13e11a
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-(3,7-dimethylocta-2,6-dienyl)-5-[2-[4-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxyphenyl]ethenyl]benzene-1,2-diol
• InChI: InChI=1S/C34H44O4/c1-23(2)9-7-11-25(5)13-17-29-19-27(22-33(37)34(29)38)15-16-28-20-31(35)30(32(36)21-28)18-14-26(6)12-8-10-24(3)4/h9-10,13-16,19-22,35-38H,7-8,11-12,17-18H2,1-6H3
• InChI Key: QYQQTHNUVALYSW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₄
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.32395988 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 10.30
• Atomic LogP (AlogP): 9.15
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9602	96.02%
Caco-2	-	0.7593	75.93%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7752	77.52%
OATP2B1 inhibitior	-	0.7130	71.30%
OATP1B1 inhibitior	+	0.8448	84.48%
OATP1B3 inhibitior	+	0.9079	90.79%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9833	98.33%
P-glycoprotein inhibitior	+	0.8486	84.86%
P-glycoprotein substrate	-	0.9411	94.11%
CYP3A4 substrate	-	0.5546	55.46%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7034	70.34%
CYP3A4 inhibition	+	0.5093	50.93%
CYP2C9 inhibition	+	0.6449	64.49%
CYP2C19 inhibition	+	0.6167	61.67%
CYP2D6 inhibition	-	0.7300	73.00%
CYP1A2 inhibition	+	0.6868	68.68%
CYP2C8 inhibition	-	0.6509	65.09%
CYP inhibitory promiscuity	+	0.5833	58.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8423	84.23%
Carcinogenicity (trinary)	Non-required	0.7314	73.14%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8405	84.05%
Skin irritation	-	0.7358	73.58%
Skin corrosion	-	0.8468	84.68%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8710	87.10%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7093	70.93%
skin sensitisation	-	0.5649	56.49%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7878	78.78%
Acute Oral Toxicity (c)	III	0.6018	60.18%
Estrogen receptor binding	+	0.8358	83.58%
Androgen receptor binding	+	0.7899	78.99%
Thyroid receptor binding	+	0.6355	63.55%
Glucocorticoid receptor binding	+	0.8000	80.00%
Aromatase binding	+	0.6068	60.68%
PPAR gamma	+	0.8184	81.84%
Honey bee toxicity	-	0.9167	91.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.36%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.02%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	95.64%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	93.90%	92.68%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.78%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.56%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.36%	99.17%
CHEMBL3194	P02766	Transthyretin	82.12%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.33%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.96%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.34%	93.10%

Plants that contains it

• Macaranga schweinfurthii

Cross-Links

• PubChem: 394689
• LOTUS: LTS0203154
• wikiData: Q105230344