(3R)-3-[(Z)-tetratriacont-3-enyl]-1,4-dioxane-2,5-dione

Details

• Internal ID: 0233f098-5626-4721-b631-c81f425fc5b5
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
• IUPAC Name: (3R)-3-[(Z)-tetratriacont-3-enyl]-1,4-dioxane-2,5-dione
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC1C(=O)OCC(=O)O1
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CC[C@@H]1C(=O)OCC(=O)O1
• InChI: InChI=1S/C38H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38(40)41-35-37(39)42-36/h31-32,36H,2-30,33-35H2,1H3/b32-31-/t36-/m1/s1
• InChI Key: XXTPPGNYYCWHMD-DFIGZIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₇₀O₄
• Molecular Weight: 591.00 g/mol
• Exact Mass: 590.52741071 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 17.20
• Atomic LogP (AlogP): 12.12
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9610	96.10%
Caco-2	-	0.7557	75.57%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8472	84.72%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8408	84.08%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5811	58.11%
P-glycoprotein inhibitior	-	0.4408	44.08%
P-glycoprotein substrate	-	0.7395	73.95%
CYP3A4 substrate	-	0.5390	53.90%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.8760	87.60%
CYP2C9 inhibition	-	0.9511	95.11%
CYP2C19 inhibition	-	0.7752	77.52%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	-	0.7955	79.55%
CYP2C8 inhibition	-	0.9060	90.60%
CYP inhibitory promiscuity	-	0.9266	92.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6591	65.91%
Eye corrosion	-	0.9582	95.82%
Eye irritation	-	0.5785	57.85%
Skin irritation	-	0.6121	61.21%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7015	70.15%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8761	87.61%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7849	78.49%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4745	47.45%
Acute Oral Toxicity (c)	III	0.7144	71.44%
Estrogen receptor binding	+	0.6733	67.33%
Androgen receptor binding	+	0.5857	58.57%
Thyroid receptor binding	-	0.6162	61.62%
Glucocorticoid receptor binding	-	0.5067	50.67%
Aromatase binding	-	0.7105	71.05%
PPAR gamma	-	0.5283	52.83%
Honey bee toxicity	-	0.9499	94.99%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8353	83.53%
Fish aquatic toxicity	+	0.9658	96.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.02%	89.63%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.54%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.91%	89.34%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.43%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.31%	95.56%
CHEMBL1781	P11387	DNA topoisomerase I	84.74%	97.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.11%	91.81%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.00%	94.66%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.78%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.93%	90.08%

Plants that contains it

• Withania somnifera

Cross-Links

• PubChem: 163189382
• LOTUS: LTS0266878
• wikiData: Q105344195