Heptadeca-1,8,13,16-tetraen-4,6-diyne-3,11,12-triol

Details

• Internal ID: c34c370e-49f2-48ee-ad74-acb15ed9568c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: heptadeca-1,8,13,16-tetraen-4,6-diyne-3,11,12-triol
• SMILES (Canonical): C=CCC=CC(C(CC=CC#CC#CC(C=C)O)O)O
• SMILES (Isomeric): C=CCC=CC(C(CC=CC#CC#CC(C=C)O)O)O
• InChI: InChI=1S/C17H20O3/c1-3-5-9-13-16(19)17(20)14-11-8-6-7-10-12-15(18)4-2/h3-4,8-9,11,13,15-20H,1-2,5,14H2
• InChI Key: SCTDUGHJAGIOSM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₃
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8758	87.58%
Caco-2	-	0.6315	63.15%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6259	62.59%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8812	88.12%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8436	84.36%
P-glycoprotein inhibitior	-	0.8746	87.46%
P-glycoprotein substrate	-	0.8904	89.04%
CYP3A4 substrate	-	0.5237	52.37%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.7551	75.51%
CYP3A4 inhibition	-	0.8371	83.71%
CYP2C9 inhibition	-	0.8586	85.86%
CYP2C19 inhibition	-	0.8463	84.63%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.8389	83.89%
CYP2C8 inhibition	-	0.8652	86.52%
CYP inhibitory promiscuity	-	0.8843	88.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6236	62.36%
Eye corrosion	+	0.5210	52.10%
Eye irritation	-	0.9837	98.37%
Skin irritation	+	0.6424	64.24%
Skin corrosion	+	0.8057	80.57%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6812	68.12%
Micronuclear	-	0.7168	71.68%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	+	0.6835	68.35%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5685	56.85%
Acute Oral Toxicity (c)	III	0.5532	55.32%
Estrogen receptor binding	+	0.6332	63.32%
Androgen receptor binding	-	0.7694	76.94%
Thyroid receptor binding	-	0.5989	59.89%
Glucocorticoid receptor binding	+	0.6739	67.39%
Aromatase binding	+	0.5214	52.14%
PPAR gamma	+	0.6923	69.23%
Honey bee toxicity	-	0.6530	65.30%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.5988	59.88%

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	87.65%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.17%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	81.04%	98.95%

Plants that contains it

• Artemisia eriopoda

Cross-Links

• PubChem: 162937771
• LOTUS: LTS0096653
• wikiData: Q105250390