(-)-Duryne E

Details

• Internal ID: 99232d9d-c548-4d84-931f-a0c99a20abfe
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol
• InChI: InChI=1S/C36H58O2/c1-3-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(38)4-2/h1-2,9-12,31-38H,5-8,13-30H2/b11-9-,12-10-,33-31+,34-32+/t35-,36-/m0/s1
• InChI Key: XAIZWFVGVMCODQ-IJQLRHIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₂
• Molecular Weight: 522.80 g/mol
• Exact Mass: 522.44368109 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 12.20
• Atomic LogP (AlogP): 9.78
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 27

Synonyms

• CHEBI:67758
• (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraene-1,35-diyne-3,34-diol
• RefChem:67807
• (3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraen-1,35-diyne-3,34-diol
• CHEMBL1801792
• Q27136234

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9586	95.86%
Caco-2	-	0.8123	81.23%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5171	51.71%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8919	89.19%
P-glycoprotein inhibitior	+	0.6720	67.20%
P-glycoprotein substrate	-	0.9717	97.17%
CYP3A4 substrate	-	0.6794	67.94%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.7059	70.59%
CYP3A4 inhibition	-	0.8675	86.75%
CYP2C9 inhibition	-	0.7073	70.73%
CYP2C19 inhibition	-	0.8378	83.78%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.6135	61.35%
CYP2C8 inhibition	-	0.9388	93.88%
CYP inhibitory promiscuity	-	0.5258	52.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.5405	54.05%
Eye corrosion	+	0.9050	90.50%
Eye irritation	-	0.8812	88.12%
Skin irritation	+	0.6030	60.30%
Skin corrosion	-	0.5844	58.44%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7664	76.64%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5287	52.87%
skin sensitisation	+	0.7441	74.41%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7276	72.76%
Acute Oral Toxicity (c)	III	0.6172	61.72%
Estrogen receptor binding	+	0.6773	67.73%
Androgen receptor binding	-	0.7573	75.73%
Thyroid receptor binding	+	0.5142	51.42%
Glucocorticoid receptor binding	-	0.4760	47.60%
Aromatase binding	+	0.5302	53.02%
PPAR gamma	+	0.5894	58.94%
Honey bee toxicity	-	0.8928	89.28%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.3910	39.10%

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	91.23%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.03%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	90.46%	92.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.56%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.63%	97.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.10%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53354924
• LOTUS: LTS0165535
• wikiData: Q27136234