5-[2-[3,5-Dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-3-(3,7-dimethylocta-2,6-dienyl)benzene-1,2-diol

Details

• Internal ID: 713ccc8d-5451-4747-9469-9448bbc63e41
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 5-[2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-3-(3,7-dimethylocta-2,6-dienyl)benzene-1,2-diol
• InChI: InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-13-24-15-22(18-28(32)29(24)33)11-12-23-16-26(30)25(27(31)17-23)14-9-20(3)4/h7,9-12,15-18,30-33H,6,8,13-14H2,1-5H3
• InChI Key: GJZKDVGLDGLPMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₄
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.26135963 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 7.42
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 9

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	-	0.6398	63.98%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7752	77.52%
OATP2B1 inhibitior	-	0.5686	56.86%
OATP1B1 inhibitior	+	0.8460	84.60%
OATP1B3 inhibitior	+	0.9079	90.79%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9580	95.80%
P-glycoprotein inhibitior	+	0.8168	81.68%
P-glycoprotein substrate	-	0.9361	93.61%
CYP3A4 substrate	-	0.5427	54.27%
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	-	0.6785	67.85%
CYP inhibitory promiscuity	+	0.5833	58.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8423	84.23%
Carcinogenicity (trinary)	Non-required	0.7314	73.14%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.7825	78.25%
Skin irritation	-	0.7358	73.58%
Skin corrosion	-	0.8468	84.68%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9097	90.97%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6968	69.68%
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	-	0.8005	80.05%
Acute Oral Toxicity (c)	III	0.6018	60.18%
Estrogen receptor binding	+	0.8928	89.28%
Androgen receptor binding	+	0.8041	80.41%
Thyroid receptor binding	+	0.7587	75.87%
Glucocorticoid receptor binding	+	0.7961	79.61%
Aromatase binding	+	0.7439	74.39%
PPAR gamma	+	0.8620	86.20%
Honey bee toxicity	-	0.9150	91.50%
Biodegradation	-	0.9250	92.50%
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	99.37%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.70%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	95.88%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.43%	92.68%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.58%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.91%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL3194	P02766	Transthyretin	82.81%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.57%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.90%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.10%	96.12%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.96%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	80.68%	90.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.34%	93.10%

Plants that contains it

• Macaranga mappa

Cross-Links

• PubChem: 402778
• LOTUS: LTS0227915
• wikiData: Q105009669