(3S,9R,10R)-10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol

Details

• Internal ID: d1418e95-cef5-445a-9716-d54acbd4a64f
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: (3S,9R,10R)-10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol
• InChI: InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2/t15-,16+,17+/m0/s1
• InChI Key: MORPELUWUARUFU-GVDBMIGSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃ClO₂
• Molecular Weight: 294.80 g/mol
• Exact Mass: 294.1386577 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9733	97.33%
Caco-2	-	0.6722	67.22%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7088	70.88%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9117	91.17%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8401	84.01%
P-glycoprotein inhibitior	-	0.8786	87.86%
P-glycoprotein substrate	-	0.8047	80.47%
CYP3A4 substrate	+	0.5298	52.98%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7304	73.04%
CYP3A4 inhibition	-	0.7663	76.63%
CYP2C9 inhibition	-	0.6745	67.45%
CYP2C19 inhibition	-	0.7123	71.23%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.5654	56.54%
CYP2C8 inhibition	-	0.7810	78.10%
CYP inhibitory promiscuity	-	0.6931	69.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5025	50.25%
Carcinogenicity (trinary)	Non-required	0.5981	59.81%
Eye corrosion	-	0.5708	57.08%
Eye irritation	-	0.8959	89.59%
Skin irritation	-	0.6172	61.72%
Skin corrosion	-	0.6479	64.79%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3830	38.30%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5909	59.09%
skin sensitisation	+	0.5972	59.72%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5458	54.58%
Acute Oral Toxicity (c)	III	0.4838	48.38%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7300	73.00%
Thyroid receptor binding	+	0.6338	63.38%
Glucocorticoid receptor binding	+	0.8069	80.69%
Aromatase binding	+	0.5362	53.62%
PPAR gamma	+	0.6801	68.01%
Honey bee toxicity	-	0.6384	63.84%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5562	55.62%
Fish aquatic toxicity	+	0.7743	77.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1829	O15379	Histone deacetylase 3	94.12%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.89%	90.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.13%	85.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.06%	97.29%
CHEMBL325	Q13547	Histone deacetylase 1	85.39%	95.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.63%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.49%	89.34%
CHEMBL2581	P07339	Cathepsin D	82.44%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.31%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	81.88%	94.75%
CHEMBL1824	P04626	Receptor protein-tyrosine kinase erbB-2	81.24%	95.29%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 162842723
• LOTUS: LTS0135850
• wikiData: Q105169108