5-((Z)-tridec-8-en-1-yl)resorcinol

Details

• Internal ID: 97df6452-d661-405e-8595-3aabb3e0739d
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[(Z)-tridec-8-enyl]benzene-1,3-diol
• SMILES (Canonical): CCCCC=CCCCCCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h5-6,14-16,20-21H,2-4,7-13H2,1H3/b6-5-
• InChI Key: ILUMNMFPGSFYMK-WAYWQWQTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.73
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• 62897-10-3
• (Z)-5-(tridec-8-en-1-yl)benzene-1,3-diol
• 1,3-Benzenediol, 5-(8-tridecenyl)-, (Z)-
• Ardisinol II
• LMPK15030017

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.8169	81.69%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5126	51.26%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.7229	72.29%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	+	0.6668	66.68%
P-glycoprotein inhibitior	-	0.7628	76.28%
P-glycoprotein substrate	-	0.8228	82.28%
CYP3A4 substrate	-	0.5741	57.41%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	+	0.3567	35.67%
CYP3A4 inhibition	+	0.8571	85.71%
CYP2C9 inhibition	-	0.5472	54.72%
CYP2C19 inhibition	+	0.5679	56.79%
CYP2D6 inhibition	-	0.7495	74.95%
CYP1A2 inhibition	+	0.7595	75.95%
CYP2C8 inhibition	+	0.5242	52.42%
CYP inhibitory promiscuity	+	0.8097	80.97%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7411	74.11%
Carcinogenicity (trinary)	Non-required	0.6795	67.95%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.7242	72.42%
Skin irritation	+	0.7231	72.31%
Skin corrosion	+	0.5782	57.82%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8704	87.04%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6089	60.89%
skin sensitisation	+	0.8120	81.20%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5903	59.03%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6528	65.28%
Acute Oral Toxicity (c)	III	0.7370	73.70%
Estrogen receptor binding	+	0.7523	75.23%
Androgen receptor binding	+	0.6247	62.47%
Thyroid receptor binding	+	0.7019	70.19%
Glucocorticoid receptor binding	-	0.5192	51.92%
Aromatase binding	-	0.5688	56.88%
PPAR gamma	+	0.8883	88.83%
Honey bee toxicity	-	0.9882	98.82%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7437	74.37%
Fish aquatic toxicity	+	0.9875	98.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.32%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.17%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.89%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.09%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.18%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	82.37%	97.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.35%	97.29%
CHEMBL242	Q92731	Estrogen receptor beta	81.27%	98.35%

Plants that contains it

• Ardisia japonica

Cross-Links

• PubChem: 6454482
• NPASS: NPC276324