4,5,6,7-Tetrahydroxydecyl isothiocyanate

Details

• Internal ID: 1e5e4d52-27ea-493b-ae6a-f2eaacbefcad
• Taxonomy: Organosulfur compounds > Isothiocyanates
• IUPAC Name: 1-isothiocyanatodecane-4,5,6,7-tetrol
• SMILES (Canonical): CCCC(C(C(C(CCCN=C=S)O)O)O)O
• SMILES (Isomeric): CCCC(C(C(C(CCCN=C=S)O)O)O)O
• InChI: InChI=1S/C11H21NO4S/c1-2-4-8(13)10(15)11(16)9(14)5-3-6-12-7-17/h8-11,13-16H,2-6H2,1H3
• InChI Key: LUEUOZWOQGLQKJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO₄S
• Molecular Weight: 263.36 g/mol
• Exact Mass: 263.11912932 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

• LUEUOZWOQGLQKJ-UHFFFAOYSA-N
• 1-Isothiocyanato-4,5,6,7-decanetetrol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4929	49.29%
Caco-2	-	0.5947	59.47%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4941	49.41%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8947	89.47%
P-glycoprotein inhibitior	-	0.9236	92.36%
P-glycoprotein substrate	-	0.7994	79.94%
CYP3A4 substrate	-	0.5891	58.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7191	71.91%
CYP3A4 inhibition	-	0.8980	89.80%
CYP2C9 inhibition	-	0.8166	81.66%
CYP2C19 inhibition	-	0.8191	81.91%
CYP2D6 inhibition	-	0.8410	84.10%
CYP1A2 inhibition	-	0.7117	71.17%
CYP2C8 inhibition	-	0.9532	95.32%
CYP inhibitory promiscuity	-	0.8999	89.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6948	69.48%
Eye corrosion	-	0.9194	91.94%
Eye irritation	-	0.9633	96.33%
Skin irritation	-	0.6827	68.27%
Skin corrosion	-	0.8179	81.79%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4874	48.74%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8115	81.15%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5421	54.21%
Acute Oral Toxicity (c)	III	0.5608	56.08%
Estrogen receptor binding	-	0.5165	51.65%
Androgen receptor binding	-	0.8089	80.89%
Thyroid receptor binding	+	0.5732	57.32%
Glucocorticoid receptor binding	-	0.4713	47.13%
Aromatase binding	-	0.6519	65.19%
PPAR gamma	-	0.8048	80.48%
Honey bee toxicity	-	0.9377	93.77%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.9171	91.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.14%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	86.31%	87.45%
CHEMBL4072	P07858	Cathepsin B	86.02%	93.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.55%	96.00%
CHEMBL3837	P07711	Cathepsin L	83.59%	96.61%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.91%	95.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.58%	95.34%

Plants that contains it

• Capparis grandis

Cross-Links

• PubChem: 552011
• LOTUS: LTS0069182
• wikiData: Q105157382