Methyl 6,7,9-trihydroxydec-4-enoate

Details

• Internal ID: f9cb13ed-81cb-4d09-bb91-6931f92c8923
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: methyl 6,7,9-trihydroxydec-4-enoate
• InChI: InChI=1S/C11H20O5/c1-8(12)7-10(14)9(13)5-3-4-6-11(15)16-2/h3,5,8-10,12-14H,4,6-7H2,1-2H3
• InChI Key: NMNGCLCQWMTUMT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₅
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.01
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6783	67.83%
Caco-2	-	0.7853	78.53%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6355	63.55%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	-	0.7869	78.69%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.8940	89.40%
CYP3A4 substrate	-	0.5824	58.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.9108	91.08%
CYP2C9 inhibition	-	0.8474	84.74%
CYP2C19 inhibition	-	0.8756	87.56%
CYP2D6 inhibition	-	0.9260	92.60%
CYP1A2 inhibition	-	0.7584	75.84%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.9386	93.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7523	75.23%
Eye corrosion	-	0.9405	94.05%
Eye irritation	-	0.9707	97.07%
Skin irritation	-	0.6600	66.00%
Skin corrosion	-	0.8944	89.44%
Ames mutagenesis	-	0.7401	74.01%
Human Ether-a-go-go-Related Gene inhibition	-	0.7187	71.87%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6320	63.20%
skin sensitisation	-	0.7740	77.40%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.7912	79.12%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5827	58.27%
Acute Oral Toxicity (c)	III	0.6984	69.84%
Estrogen receptor binding	-	0.7844	78.44%
Androgen receptor binding	-	0.8764	87.64%
Thyroid receptor binding	-	0.6866	68.66%
Glucocorticoid receptor binding	-	0.5164	51.64%
Aromatase binding	-	0.7936	79.36%
PPAR gamma	-	0.7940	79.40%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.4550	45.50%

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	94.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.13%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.93%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	88.53%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.28%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.64%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.81%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.53%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.27%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.96%	96.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.55%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.66%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.96%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.41%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.95%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.09%	89.50%

Plants that contains it

• Camptotheca acuminata

Cross-Links

• PubChem: 163049773
• LOTUS: LTS0269914
• wikiData: Q105181873