Succinilene B

Details

• Internal ID: c2a2bf8e-f172-427c-8858-5c6f669a68fa
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 4-oxo-4-[(2R,3R,4E,6S,8E,10E,12E,15R,16S)-6,15,16-trihydroxy-3,5-dimethyloctadeca-4,8,10,12-tetraen-2-yl]oxybutanoic acid
• InChI: InChI=1S/C24H38O7/c1-5-20(25)22(27)13-11-9-7-6-8-10-12-21(26)18(3)16-17(2)19(4)31-24(30)15-14-23(28)29/h6-11,16-17,19-22,25-27H,5,12-15H2,1-4H3,(H,28,29)/b7-6+,10-8+,11-9+,18-16+/t17-,19-,20+,21+,22-/m1/s1
• InChI Key: KZEPXPAHJZNSAB-ZORCXLRSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₇
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.26175355 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9425	94.25%
Caco-2	-	0.7799	77.99%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7443	74.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8344	83.44%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6913	69.13%
P-glycoprotein inhibitior	-	0.4395	43.95%
P-glycoprotein substrate	-	0.7252	72.52%
CYP3A4 substrate	+	0.5157	51.57%
CYP2C9 substrate	-	0.8307	83.07%
CYP2D6 substrate	-	0.8913	89.13%
CYP3A4 inhibition	-	0.7377	73.77%
CYP2C9 inhibition	-	0.8472	84.72%
CYP2C19 inhibition	-	0.8473	84.73%
CYP2D6 inhibition	-	0.8964	89.64%
CYP1A2 inhibition	-	0.8172	81.72%
CYP2C8 inhibition	-	0.7811	78.11%
CYP inhibitory promiscuity	-	0.9243	92.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7110	71.10%
Eye corrosion	-	0.9212	92.12%
Eye irritation	-	0.9579	95.79%
Skin irritation	-	0.7450	74.50%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7526	75.26%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5586	55.86%
skin sensitisation	-	0.6983	69.83%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8859	88.59%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6865	68.65%
Acute Oral Toxicity (c)	III	0.6275	62.75%
Estrogen receptor binding	+	0.6885	68.85%
Androgen receptor binding	-	0.5124	51.24%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6261	62.61%
Aromatase binding	-	0.5319	53.19%
PPAR gamma	-	0.5791	57.91%
Honey bee toxicity	-	0.8271	82.71%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9160	91.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.71%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.40%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	90.56%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.01%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.63%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.49%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	85.28%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.55%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.47%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.15%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.38%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.12%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.17%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590429
• LOTUS: LTS0017811
• wikiData: Q105148115