Dihydroconiferyl dihydro-p-coumarate

Details

• Internal ID: a85c137e-a7aa-485f-956b-e548774911dd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(E)-3-(4-hydroxy-5-methoxycyclohexa-2,4-dien-1-yl)prop-2-enyl] (E)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(C1)C=CCOC(=O)C=CC2CC=C(C=C2)O)O
• SMILES (Isomeric): COC1=C(C=CC(C1)/C=C/COC(=O)/C=C/C2CC=C(C=C2)O)O
• InChI: InChI=1S/C19H22O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-4,6-11,14-15,20-21H,5,12-13H2,1H3/b3-2+,11-7+
• InChI Key: HISSADDOZWQPGZ-LFWRRJNUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	-	0.5960	59.60%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9147	91.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8792	87.92%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6980	69.80%
P-glycoprotein inhibitior	-	0.7359	73.59%
P-glycoprotein substrate	-	0.7322	73.22%
CYP3A4 substrate	+	0.6055	60.55%
CYP2C9 substrate	-	0.5876	58.76%
CYP2D6 substrate	-	0.8840	88.40%
CYP3A4 inhibition	-	0.9741	97.41%
CYP2C9 inhibition	-	0.8357	83.57%
CYP2C19 inhibition	-	0.8576	85.76%
CYP2D6 inhibition	-	0.9053	90.53%
CYP1A2 inhibition	-	0.7870	78.70%
CYP2C8 inhibition	-	0.5922	59.22%
CYP inhibitory promiscuity	-	0.8029	80.29%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8577	85.77%
Carcinogenicity (trinary)	Non-required	0.7818	78.18%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.7478	74.78%
Skin irritation	-	0.7910	79.10%
Skin corrosion	-	0.9711	97.11%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7509	75.09%
Micronuclear	-	0.7426	74.26%
Hepatotoxicity	-	0.5288	52.88%
skin sensitisation	-	0.7949	79.49%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6578	65.78%
Acute Oral Toxicity (c)	III	0.4822	48.22%
Estrogen receptor binding	+	0.7746	77.46%
Androgen receptor binding	-	0.6842	68.42%
Thyroid receptor binding	+	0.5835	58.35%
Glucocorticoid receptor binding	+	0.7282	72.82%
Aromatase binding	-	0.4833	48.33%
PPAR gamma	+	0.7361	73.61%
Honey bee toxicity	-	0.8162	81.62%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9427	94.27%

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	97.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.53%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.08%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.77%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.86%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.65%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.69%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.58%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.18%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.42%	97.09%

Plants that contains it

• Dendrobium plicatile

Cross-Links

• PubChem: 134716372
• LOTUS: LTS0233542
• wikiData: Q105028999