[5,6,7-Trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate

Details

• Internal ID: 66740e54-ba56-4bfa-92e0-6625c57959a9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [5,6,7-trihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate
• SMILES (Canonical): CCC(CC(C(C(C1CC=CC(=O)O1)O)O)O)OC(=O)C
• SMILES (Isomeric): CCC(CC(C(C(C1CC=CC(=O)O1)O)O)O)OC(=O)C
• InChI: InChI=1S/C14H22O7/c1-3-9(20-8(2)15)7-10(16)13(18)14(19)11-5-4-6-12(17)21-11/h4,6,9-11,13-14,16,18-19H,3,5,7H2,1-2H3
• InChI Key: HPWIMHXAXIWFNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₇
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.13655304 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 7
• 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	-	0.4697	46.97%
Caco-2	-	0.6984	69.84%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6874	68.74%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7584	75.84%
P-glycoprotein inhibitior	-	0.8976	89.76%
P-glycoprotein substrate	-	0.6829	68.29%
CYP3A4 substrate	+	0.5807	58.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.6854	68.54%
CYP2C9 inhibition	-	0.9145	91.45%
CYP2C19 inhibition	-	0.8730	87.30%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.9504	95.04%
CYP2C8 inhibition	-	0.8588	85.88%
CYP inhibitory promiscuity	-	0.9603	96.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9319	93.19%
Carcinogenicity (trinary)	Non-required	0.7238	72.38%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.9779	97.79%
Skin irritation	-	0.7088	70.88%
Skin corrosion	-	0.8961	89.61%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4948	49.48%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.5306	53.06%
skin sensitisation	-	0.8434	84.34%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6947	69.47%
Acute Oral Toxicity (c)	III	0.6328	63.28%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7561	75.61%
Thyroid receptor binding	-	0.7396	73.96%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	-	0.8038	80.38%
PPAR gamma	-	0.6574	65.74%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.6650	66.50%

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	95.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.12%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.00%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.38%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.50%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.66%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.35%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.64%	93.56%

Plants that contains it

• Syncolostemon densiflorus

Cross-Links

• PubChem: 162903220
• LOTUS: LTS0250266
• wikiData: Q105031925