(E,3S,5R)-9-(furan-3-yl)-2,6-dimethylnon-6-ene-2,3,5-triol

Details

• Internal ID: 97b87601-9672-4f7c-81e8-8a30c8d6c1fe
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,3S,5R)-9-(furan-3-yl)-2,6-dimethylnon-6-ene-2,3,5-triol
• SMILES (Canonical): CC(=CCCC1=COC=C1)C(CC(C(C)(C)O)O)O
• SMILES (Isomeric): C/C(=C\CCC1=COC=C1)/[C@@H](C[C@@H](C(C)(C)O)O)O
• InChI: InChI=1S/C15H24O4/c1-11(5-4-6-12-7-8-19-10-12)13(16)9-14(17)15(2,3)18/h5,7-8,10,13-14,16-18H,4,6,9H2,1-3H3/b11-5+/t13-,14+/m1/s1
• InChI Key: NWPQNHKPZGGAJX-BKUFQFCKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 4
• 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	+	0.8960	89.60%
Caco-2	-	0.5734	57.34%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4935	49.35%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8090	80.90%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9395	93.95%
P-glycoprotein substrate	-	0.7417	74.17%
CYP3A4 substrate	+	0.5075	50.75%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	-	0.7304	73.04%
CYP3A4 inhibition	-	0.8833	88.33%
CYP2C9 inhibition	-	0.6541	65.41%
CYP2C19 inhibition	-	0.6453	64.53%
CYP2D6 inhibition	-	0.8892	88.92%
CYP1A2 inhibition	-	0.7245	72.45%
CYP2C8 inhibition	-	0.6545	65.45%
CYP inhibitory promiscuity	-	0.7270	72.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5725	57.25%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.9335	93.35%
Skin irritation	-	0.6397	63.97%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4475	44.75%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6570	65.70%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6629	66.29%
Acute Oral Toxicity (c)	III	0.5614	56.14%
Estrogen receptor binding	-	0.5695	56.95%
Androgen receptor binding	-	0.7310	73.10%
Thyroid receptor binding	-	0.4910	49.10%
Glucocorticoid receptor binding	+	0.6639	66.39%
Aromatase binding	-	0.5323	53.23%
PPAR gamma	+	0.6078	60.78%
Honey bee toxicity	-	0.8817	88.17%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5568	55.68%
Fish aquatic toxicity	+	0.7629	76.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	96.08%	92.51%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.51%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.68%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.33%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.34%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.09%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.37%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.64%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	82.12%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10563837
• LOTUS: LTS0174008
• wikiData: Q105186754