N-[2-(4-hydroxyphenyl)ethyl]deca-2,4-dien-9-ynamide

Details

• Internal ID: 9bdffcd7-f788-4a87-9ed1-bfa028fe31da
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: N-[2-(4-hydroxyphenyl)ethyl]deca-2,4-dien-9-ynamide
• SMILES (Canonical): C#CCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O
• SMILES (Isomeric): C#CCCCC=CC=CC(=O)NCCC1=CC=C(C=C1)O
• InChI: InChI=1S/C18H21NO2/c1-2-3-4-5-6-7-8-9-18(21)19-15-14-16-10-12-17(20)13-11-16/h1,6-13,20H,3-5,14-15H2,(H,19,21)
• InChI Key: HOIVANYMMKCGIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₂
• Molecular Weight: 283.40 g/mol
• Exact Mass: 283.157228913 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6938	69.38%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7422	74.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8257	82.57%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6151	61.51%
P-glycoprotein inhibitior	-	0.8247	82.47%
P-glycoprotein substrate	+	0.5171	51.71%
CYP3A4 substrate	+	0.5683	56.83%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8456	84.56%
CYP3A4 inhibition	-	0.6506	65.06%
CYP2C9 inhibition	-	0.8007	80.07%
CYP2C19 inhibition	-	0.8018	80.18%
CYP2D6 inhibition	-	0.8669	86.69%
CYP1A2 inhibition	-	0.7170	71.70%
CYP2C8 inhibition	+	0.7617	76.17%
CYP inhibitory promiscuity	-	0.7072	70.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7038	70.38%
Carcinogenicity (trinary)	Non-required	0.5961	59.61%
Eye corrosion	-	0.9652	96.52%
Eye irritation	-	0.8062	80.62%
Skin irritation	-	0.6278	62.78%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5855	58.55%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.6446	64.46%
skin sensitisation	-	0.7819	78.19%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7763	77.63%
Acute Oral Toxicity (c)	III	0.6038	60.38%
Estrogen receptor binding	+	0.8112	81.12%
Androgen receptor binding	+	0.7958	79.58%
Thyroid receptor binding	+	0.5455	54.55%
Glucocorticoid receptor binding	+	0.6799	67.99%
Aromatase binding	+	0.8876	88.76%
PPAR gamma	+	0.7955	79.55%
Honey bee toxicity	-	0.8973	89.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.8070	80.70%

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	96.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.78%	99.17%
CHEMBL2039	P27338	Monoamine oxidase B	94.37%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.45%	89.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.35%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.75%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.56%	86.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.54%	96.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.91%	85.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.23%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	80.43%	90.20%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%

Plants that contains it

• Acmella decumbens

Cross-Links

• PubChem: 162906915
• LOTUS: LTS0265320
• wikiData: Q105031300