2-[(2S,6S,10S,14S,18S)-6,10,14,18,22-pentamethyltricosan-2-yl]thieno[2,3-f][1]benzothiole-4,8-dione

Details

• Internal ID: 75d416f9-14c2-45a9-8802-32003662b9f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 2-[(2S,6S,10S,14S,18S)-6,10,14,18,22-pentamethyltricosan-2-yl]thieno[2,3-f][1]benzothiole-4,8-dione
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C1=CC2=C(S1)C(=O)C3=C(C2=O)SC=C3
• SMILES (Isomeric): C[C@@H](CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)C1=CC2=C(S1)C(=O)C3=C(C2=O)SC=C3
• InChI: InChI=1S/C38H60O2S2/c1-26(2)13-8-14-27(3)15-9-16-28(4)17-10-18-29(5)19-11-20-30(6)21-12-22-31(7)34-25-33-36(40)37-32(23-24-41-37)35(39)38(33)42-34/h23-31H,8-22H2,1-7H3/t27-,28-,29-,30-,31-/m0/s1
• InChI Key: MZLDFXFRRXJKHL-QKUYTOGTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₂S₂
• Molecular Weight: 613.00 g/mol
• Exact Mass: 612.40347350 g/mol
• Topological Polar Surface Area (TPSA): 90.60 Ų
• XlogP: 16.00
• Atomic LogP (AlogP): 12.74
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	-	0.7738	77.38%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7334	73.34%
OATP2B1 inhibitior	-	0.5666	56.66%
OATP1B1 inhibitior	+	0.9423	94.23%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9558	95.58%
P-glycoprotein inhibitior	+	0.7348	73.48%
P-glycoprotein substrate	-	0.7218	72.18%
CYP3A4 substrate	+	0.5092	50.92%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.7602	76.02%
CYP3A4 inhibition	-	0.8781	87.81%
CYP2C9 inhibition	-	0.5401	54.01%
CYP2C19 inhibition	+	0.5161	51.61%
CYP2D6 inhibition	-	0.8729	87.29%
CYP1A2 inhibition	+	0.6589	65.89%
CYP2C8 inhibition	-	0.9053	90.53%
CYP inhibitory promiscuity	-	0.6719	67.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6847	68.47%
Eye corrosion	-	0.9694	96.94%
Eye irritation	-	0.8858	88.58%
Skin irritation	-	0.7892	78.92%
Skin corrosion	-	0.9058	90.58%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8577	85.77%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5927	59.27%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.5047	50.47%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7126	71.26%
Acute Oral Toxicity (c)	III	0.6970	69.70%
Estrogen receptor binding	+	0.7552	75.52%
Androgen receptor binding	+	0.7214	72.14%
Thyroid receptor binding	-	0.5535	55.35%
Glucocorticoid receptor binding	+	0.6290	62.90%
Aromatase binding	+	0.5425	54.25%
PPAR gamma	+	0.5725	57.25%
Honey bee toxicity	-	0.9391	93.91%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.74%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.80%	96.38%
CHEMBL1907	P15144	Aminopeptidase N	93.19%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.72%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.97%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.77%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.33%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.12%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.47%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.64%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162875873
• LOTUS: LTS0272671
• wikiData: Q105175792