(-)-Duryne B

Details

• Internal ID: 74435ba5-e879-4e91-91cb-e3eea9a00b72
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-trien-1,31-diyne-3,30-diol
• InChI: InChI=1S/C32H52O2/c1-3-31(33)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)4-2/h1-2,5,7,27-34H,6,8-26H2/b7-5-,29-27+,30-28+/t31-,32-/m0/s1
• InChI Key: ZEWIWYQCBPUQNR-JIHXWXSTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 10.90
• Atomic LogP (AlogP): 8.45
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 24

Synonyms

• CHEBI:67755
• CHEMBL1801789
• DTXSID401160461
• Q27136231
• (3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-triene-1,31-diyne-3,30-diol
• 4,15,28-Dotriacontatriene-1,31-diyne-3,30-diol, (3R,4E,15Z,28E,30R)-
• 1304776-83-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9586	95.86%
Caco-2	-	0.7702	77.02%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5171	51.71%
OATP2B1 inhibitior	-	0.8583	85.83%
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	+	0.7111	71.11%
P-glycoprotein inhibitior	+	0.6057	60.57%
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	-	0.8409	84.09%
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	+	0.7890	78.90%
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	+	0.7414	74.14%
Androgen receptor binding	-	0.7432	74.32%
Thyroid receptor binding	+	0.5701	57.01%
Glucocorticoid receptor binding	-	0.4691	46.91%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5982	59.82%
Honey bee toxicity	-	0.8928	89.28%
Biodegradation	-	0.5000	50.00%
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: 53354921
• LOTUS: LTS0239457
• wikiData: Q27136231