20-Henicosene-6-yneoic acid

Details

• Internal ID: bd795bc4-c757-4422-850a-b307747fa69c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: henicos-20-en-6-ynoic acid
• SMILES (Canonical): C=CCCCCCCCCCCCCC#CCCCCC(=O)O
• SMILES (Isomeric): C=CCCCCCCCCCCCCC#CCCCCC(=O)O
• InChI: InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2H,1,3-14,17-20H2,(H,22,23)
• InChI Key: FBZHCWZWZBCJJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₂
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.271530387 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.50
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	-	0.7905	79.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4511	45.11%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.8758	87.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5663	56.63%
P-glycoprotein inhibitior	-	0.7761	77.61%
P-glycoprotein substrate	-	0.9740	97.40%
CYP3A4 substrate	-	0.6260	62.60%
CYP2C9 substrate	+	0.6241	62.41%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.8839	88.39%
CYP2C9 inhibition	-	0.6853	68.53%
CYP2C19 inhibition	-	0.9309	93.09%
CYP2D6 inhibition	-	0.9609	96.09%
CYP1A2 inhibition	+	0.5976	59.76%
CYP2C8 inhibition	-	0.8555	85.55%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6335	63.35%
Carcinogenicity (trinary)	Non-required	0.6633	66.33%
Eye corrosion	+	0.9524	95.24%
Eye irritation	+	0.8916	89.16%
Skin irritation	+	0.6947	69.47%
Skin corrosion	-	0.6104	61.04%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3979	39.79%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	+	0.8371	83.71%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.8994	89.94%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5649	56.49%
Acute Oral Toxicity (c)	III	0.4868	48.68%
Estrogen receptor binding	-	0.6938	69.38%
Androgen receptor binding	-	0.8346	83.46%
Thyroid receptor binding	+	0.7150	71.50%
Glucocorticoid receptor binding	-	0.4693	46.93%
Aromatase binding	-	0.6564	65.64%
PPAR gamma	+	0.6621	66.21%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8747	87.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.26%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	93.22%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.22%	96.09%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	89.62%	91.67%
CHEMBL2581	P07339	Cathepsin D	85.88%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	85.09%	97.00%
CHEMBL1829	O15379	Histone deacetylase 3	83.31%	95.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	80.33%	92.26%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.02%	93.00%

Plants that contains it

• Croton steenkampianus
• Daphne aurantiaca
• Garcinia cantleyana
• Hymenodictyon orixense
• Lonicera korolkowii
• Philotheca brucei
• Portulaca pilosa
• Pteridium aquilinum

Cross-Links

• PubChem: 44203444
• NPASS: NPC212495
• LOTUS: LTS0204776
• wikiData: Q104993018