Dalparvinene

Details

• Internal ID: bc3461b4-3887-47f5-8b19-33204d9842a5
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols
• IUPAC Name: 3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-2,6-dimethoxyphenol
• InChI: InChI=1S/C17H18O4/c1-20-15-11-8-13(17(21-2)16(15)19)5-3-4-12-6-9-14(18)10-7-12/h3-4,6-11,18-19H,5H2,1-2H3/b4-3+
• InChI Key: VWMLOOICTOCUDD-ONEGZZNKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL2204393

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9556	95.56%
Caco-2	+	0.9036	90.36%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7544	75.44%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.7740	77.40%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5280	52.80%
P-glycoprotein inhibitior	-	0.6859	68.59%
P-glycoprotein substrate	-	0.8547	85.47%
CYP3A4 substrate	-	0.5344	53.44%
CYP2C9 substrate	+	0.5888	58.88%
CYP2D6 substrate	+	0.4021	40.21%
CYP3A4 inhibition	-	0.6394	63.94%
CYP2C9 inhibition	+	0.6390	63.90%
CYP2C19 inhibition	+	0.8801	88.01%
CYP2D6 inhibition	-	0.5578	55.78%
CYP1A2 inhibition	+	0.8291	82.91%
CYP2C8 inhibition	+	0.7779	77.79%
CYP inhibitory promiscuity	+	0.9080	90.80%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7421	74.21%
Carcinogenicity (trinary)	Non-required	0.6047	60.47%
Eye corrosion	-	0.9772	97.72%
Eye irritation	+	0.7019	70.19%
Skin irritation	-	0.7370	73.70%
Skin corrosion	-	0.8848	88.48%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4294	42.94%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	-	0.5374	53.74%
skin sensitisation	-	0.6435	64.35%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7105	71.05%
Acute Oral Toxicity (c)	III	0.7146	71.46%
Estrogen receptor binding	+	0.7992	79.92%
Androgen receptor binding	+	0.7275	72.75%
Thyroid receptor binding	+	0.6485	64.85%
Glucocorticoid receptor binding	+	0.6841	68.41%
Aromatase binding	+	0.6042	60.42%
PPAR gamma	+	0.6099	60.99%
Honey bee toxicity	-	0.8827	88.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9810	98.10%

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	95.88%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.64%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.27%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.04%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.46%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.26%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	88.42%	90.20%
CHEMBL3194	P02766	Transthyretin	87.51%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.42%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.31%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	82.97%	98.35%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.21%	93.99%

Plants that contains it

• Dalbergia parviflora

Cross-Links

• PubChem: 71454058
• LOTUS: LTS0008611
• wikiData: Q105298169