Adociacetylene D

Details

• Internal ID: c975fe03-d79a-4656-b6e2-77882dd5c865
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,4E,26E,28S)-3,28-dihydroxytriaconta-4,26-dien-1,12,18,29-tetrayne-14,17-dione
• SMILES (Canonical): C#CC(C=CCCCCCCC#CC(=O)CCC(=O)C#CCCCCCCC=CC(C#C)O)O
• SMILES (Isomeric): C#C[C@@H](O)/C=C/CCCCCCC#CC(=O)CCC(=O)C#CCCCCCC/C=C/[C@H](O)C#C
• InChI: InChI=1S/C30H38O4/c1-3-27(31)21-17-13-9-5-7-11-15-19-23-29(33)25-26-30(34)24-20-16-12-8-6-10-14-18-22-28(32)4-2/h1-2,17-18,21-22,27-28,31-32H,5-16,25-26H2/b21-17+,22-18+/t27-,28-/m1/s1
• InChI Key: AJOPRXIPZYBVGM-HYMFQIPFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₄
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.27700969 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7645	76.45%
Caco-2	-	0.8295	82.95%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8758	87.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8477	84.77%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8869	88.69%
P-glycoprotein inhibitior	+	0.6532	65.32%
P-glycoprotein substrate	-	0.9270	92.70%
CYP3A4 substrate	-	0.5509	55.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7907	79.07%
CYP3A4 inhibition	-	0.7148	71.48%
CYP2C9 inhibition	-	0.7926	79.26%
CYP2C19 inhibition	-	0.8870	88.70%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.7736	77.36%
CYP2C8 inhibition	-	0.8313	83.13%
CYP inhibitory promiscuity	-	0.8793	87.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6866	68.66%
Carcinogenicity (trinary)	Non-required	0.7111	71.11%
Eye corrosion	+	0.6825	68.25%
Eye irritation	-	0.8564	85.64%
Skin irritation	-	0.6903	69.03%
Skin corrosion	-	0.8975	89.75%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8207	82.07%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5037	50.37%
skin sensitisation	-	0.7085	70.85%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8751	87.51%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6781	67.81%
Acute Oral Toxicity (c)	III	0.5552	55.52%
Estrogen receptor binding	+	0.7849	78.49%
Androgen receptor binding	-	0.5773	57.73%
Thyroid receptor binding	+	0.5943	59.43%
Glucocorticoid receptor binding	+	0.5452	54.52%
Aromatase binding	+	0.5187	51.87%
PPAR gamma	+	0.5359	53.59%
Honey bee toxicity	-	0.8190	81.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7800	78.00%

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	94.37%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.48%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.00%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.90%	96.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	86.33%	92.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.28%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.46%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.89%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10457078
• LOTUS: LTS0133849
• wikiData: Q104913313