Triangulyne G

Details

• Internal ID: f5381002-f927-4dbe-b24e-e162082f0d00
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (19Z,30E,32R)-tetratriaconta-19,30-dien-2,4,6,17,33-pentayne-1,32-diol
• InChI: InChI=1S/C34H46O2/c1-2-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35/h1,8,10,30,32,34-36H,3,5,7,9,11-20,22,24,26,28,33H2/b10-8-,32-30+/t34-/m0/s1
• InChI Key: OURGQUMQIFPFJQ-DNEWNMTGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₆O₂
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.349780706 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 10.50
• Atomic LogP (AlogP): 7.12
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

• NSC693007
• NSC-693007

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9592	95.92%
Caco-2	-	0.8080	80.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6124	61.24%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8370	83.70%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7804	78.04%
P-glycoprotein inhibitior	+	0.5918	59.18%
P-glycoprotein substrate	-	0.8248	82.48%
CYP3A4 substrate	+	0.5127	51.27%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.7581	75.81%
CYP3A4 inhibition	-	0.8691	86.91%
CYP2C9 inhibition	-	0.7419	74.19%
CYP2C19 inhibition	-	0.8090	80.90%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.6607	66.07%
CYP2C8 inhibition	-	0.6816	68.16%
CYP inhibitory promiscuity	-	0.5631	56.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6422	64.22%
Eye corrosion	+	0.8470	84.70%
Eye irritation	-	0.8287	82.87%
Skin irritation	-	0.5381	53.81%
Skin corrosion	-	0.6297	62.97%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7345	73.45%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5412	54.12%
skin sensitisation	+	0.5763	57.63%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6399	63.99%
Acute Oral Toxicity (c)	III	0.4948	49.48%
Estrogen receptor binding	+	0.7279	72.79%
Androgen receptor binding	-	0.5466	54.66%
Thyroid receptor binding	+	0.7039	70.39%
Glucocorticoid receptor binding	-	0.5759	57.59%
Aromatase binding	+	0.5818	58.18%
PPAR gamma	+	0.5865	58.65%
Honey bee toxicity	-	0.7523	75.23%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5622	56.22%
Fish aquatic toxicity	-	0.5897	58.97%

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	91.56%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.23%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.92%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.01%	92.86%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	86.44%	92.95%
CHEMBL2581	P07339	Cathepsin D	86.26%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	82.07%	87.45%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.06%	95.52%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.31%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.30%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.82%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.25%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5469816
• LOTUS: LTS0178486
• wikiData: Q105200369