5-(2,10-Dihydroxy-9,11-dimethyldodeca-5,7,11-trienyl)-2-hydroxy-2-(1-hydroxyethyl)-4-methylfuran-3-one

Details

• Internal ID: 7044860a-eab4-426b-9144-5198f2af4c75
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 5-(2,10-dihydroxy-9,11-dimethyldodeca-5,7,11-trienyl)-2-hydroxy-2-(1-hydroxyethyl)-4-methylfuran-3-one
• SMILES (Canonical): CC1=C(OC(C1=O)(C(C)O)O)CC(CCC=CC=CC(C)C(C(=C)C)O)O
• SMILES (Isomeric): CC1=C(OC(C1=O)(C(C)O)O)CC(CCC=CC=CC(C)C(C(=C)C)O)O
• InChI: InChI=1S/C21H32O6/c1-13(2)19(24)14(3)10-8-6-7-9-11-17(23)12-18-15(4)20(25)21(26,27-18)16(5)22/h6-8,10,14,16-17,19,22-24,26H,1,9,11-12H2,2-5H3
• InChI Key: XJZQTPFHMSJGGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₆
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.21988874 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8282	82.82%
Caco-2	-	0.7192	71.92%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6979	69.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8705	87.05%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5643	56.43%
P-glycoprotein inhibitior	-	0.5954	59.54%
P-glycoprotein substrate	-	0.7300	73.00%
CYP3A4 substrate	+	0.5720	57.20%
CYP2C9 substrate	-	0.8107	81.07%
CYP2D6 substrate	-	0.8609	86.09%
CYP3A4 inhibition	-	0.8080	80.80%
CYP2C9 inhibition	-	0.8516	85.16%
CYP2C19 inhibition	-	0.6773	67.73%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.7993	79.93%
CYP2C8 inhibition	-	0.8557	85.57%
CYP inhibitory promiscuity	-	0.9363	93.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9696	96.96%
Eye irritation	-	0.9849	98.49%
Skin irritation	-	0.5416	54.16%
Skin corrosion	-	0.8781	87.81%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8885	88.85%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.8036	80.36%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5300	53.00%
Acute Oral Toxicity (c)	III	0.4649	46.49%
Estrogen receptor binding	+	0.7025	70.25%
Androgen receptor binding	-	0.4846	48.46%
Thyroid receptor binding	+	0.6771	67.71%
Glucocorticoid receptor binding	+	0.7069	70.69%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5429	54.29%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9195	91.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.38%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.15%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.20%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.16%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.10%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.19%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.92%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.05%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.66%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.96%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163057166
• LOTUS: LTS0031370
• wikiData: Q105329355