CID 132570970

Details

• Internal ID: 3e55e35b-fc9f-412c-83c6-4b2e0188eb04
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-hydroxy-4-[(1R)-1-hydroxy-8-methyl-6-oxononyl]-3-methyl-2H-furan-5-one
• SMILES (Canonical): CC1=C(C(=O)OC1O)C(CCCCC(=O)CC(C)C)O
• SMILES (Isomeric): CC1=C(C(=O)OC1O)[C@@H](CCCCC(=O)CC(C)C)O
• InChI: InChI=1S/C15H24O5/c1-9(2)8-11(16)6-4-5-7-12(17)13-10(3)14(18)20-15(13)19/h9,12,14,17-18H,4-8H2,1-3H3/t12-,14?/m1/s1
• InChI Key: IHGGDNBNTURAAG-PUODRLBUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9392	93.92%
Caco-2	+	0.5896	58.96%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7708	77.08%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7710	77.10%
P-glycoprotein inhibitior	-	0.8753	87.53%
P-glycoprotein substrate	-	0.7497	74.97%
CYP3A4 substrate	+	0.5137	51.37%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8870	88.70%
CYP3A4 inhibition	-	0.5882	58.82%
CYP2C9 inhibition	-	0.8446	84.46%
CYP2C19 inhibition	-	0.7425	74.25%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.8259	82.59%
CYP2C8 inhibition	-	0.9423	94.23%
CYP inhibitory promiscuity	-	0.9215	92.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6248	62.48%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.5661	56.61%
Skin irritation	-	0.6078	60.78%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6152	61.52%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6192	61.92%
skin sensitisation	-	0.8177	81.77%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6725	67.25%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6515	65.15%
Acute Oral Toxicity (c)	II	0.3166	31.66%
Estrogen receptor binding	+	0.6524	65.24%
Androgen receptor binding	-	0.6203	62.03%
Thyroid receptor binding	+	0.6225	62.25%
Glucocorticoid receptor binding	+	0.6670	66.70%
Aromatase binding	-	0.6399	63.99%
PPAR gamma	-	0.6955	69.55%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9673	96.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.48%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.23%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.76%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.06%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.17%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.55%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.53%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.80%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.05%	94.73%
CHEMBL1829	O15379	Histone deacetylase 3	84.49%	95.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.89%	83.82%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.88%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.10%	90.71%
CHEMBL325	Q13547	Histone deacetylase 1	80.87%	95.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.39%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132570970
• LOTUS: LTS0122723
• wikiData: Q105113017