Heptadeca-1,8,11,14-tetraene

Details

• Internal ID: f1eb323e-5cae-4073-ab52-e362078d190d
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkatetraenes
• IUPAC Name: heptadeca-1,8,11,14-tetraene
• SMILES (Canonical): CCC=CCC=CCC=CCCCCCC=C
• SMILES (Isomeric): CCC=CCC=CCC=CCCCCCC=C
• InChI: InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3
• InChI Key: JXRNMQDTJAQLAQ-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈
• Molecular Weight: 232.40 g/mol
• Exact Mass: 232.219100893 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.98
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.9365	93.65%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4476	44.76%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.7880	78.80%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4783	47.83%
P-glycoprotein inhibitior	-	0.8486	84.86%
P-glycoprotein substrate	-	0.9295	92.95%
CYP3A4 substrate	-	0.6258	62.58%
CYP2C9 substrate	-	0.8202	82.02%
CYP2D6 substrate	-	0.7454	74.54%
CYP3A4 inhibition	-	0.9820	98.20%
CYP2C9 inhibition	-	0.9047	90.47%
CYP2C19 inhibition	-	0.9197	91.97%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.5941	59.41%
CYP2C8 inhibition	-	0.8615	86.15%
CYP inhibitory promiscuity	-	0.6280	62.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5000	50.00%
Carcinogenicity (trinary)	Non-required	0.4660	46.60%
Eye corrosion	+	0.9869	98.69%
Eye irritation	+	0.9067	90.67%
Skin irritation	+	0.7467	74.67%
Skin corrosion	-	0.9899	98.99%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7374	73.74%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.9476	94.76%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6696	66.96%
Acute Oral Toxicity (c)	III	0.7025	70.25%
Estrogen receptor binding	+	0.6478	64.78%
Androgen receptor binding	-	0.8631	86.31%
Thyroid receptor binding	+	0.6643	66.43%
Glucocorticoid receptor binding	+	0.5455	54.55%
Aromatase binding	+	0.5980	59.80%
PPAR gamma	+	0.8042	80.42%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	95.46%	90.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.85%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.26%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.32%	86.33%

Plants that contains it

• Aucklandia costus
• Carthamus tinctorius
• Centaurea cineraria subsp. cineraria
• Centaurea nervosa
• Centaurea nicolai
• Centaurea scabiosa
• Cheirolophus canariensis
• Cirsium canum
• Cirsium helenioides
• Pleiotaxis rugosa
• Silphium perfoliatum

Cross-Links

• PubChem: 82660
• LOTUS: LTS0222542
• wikiData: Q82000193