CID 9796728

Details

• Internal ID: 07b93c63-dbb1-489d-97ed-626172bda4da
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R,3R)-2-[(E,2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
• InChI: InChI=1S/C18H30O4/c1-5-7-8-12(3)18(21)13(4)15(19)11-16-14(6-2)9-10-17(20)22-16/h5,7,9-10,12-16,18-19,21H,6,8,11H2,1-4H3/b7-5+/t12-,13-,14+,15+,16+,18+/m0/s1
• InChI Key: DGTXWIIFBBXJAA-BZQBGSLUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₄
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• CHEMBL4474267
• SCHEMBL12632514
• CHEBI:213092
• (2R,3R)-2-[(E,2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8644	86.44%
Caco-2	+	0.5922	59.22%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6214	62.14%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.7818	78.18%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5157	51.57%
P-glycoprotein inhibitior	-	0.7562	75.62%
P-glycoprotein substrate	-	0.8083	80.83%
CYP3A4 substrate	-	0.5059	50.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8994	89.94%
CYP3A4 inhibition	+	0.6510	65.10%
CYP2C9 inhibition	-	0.8922	89.22%
CYP2C19 inhibition	-	0.7320	73.20%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.9263	92.63%
CYP2C8 inhibition	-	0.8810	88.10%
CYP inhibitory promiscuity	-	0.8991	89.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6769	67.69%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9858	98.58%
Skin irritation	-	0.6177	61.77%
Skin corrosion	-	0.9018	90.18%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4020	40.20%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5179	51.79%
skin sensitisation	-	0.7528	75.28%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8450	84.50%
Acute Oral Toxicity (c)	III	0.6004	60.04%
Estrogen receptor binding	+	0.5448	54.48%
Androgen receptor binding	-	0.6765	67.65%
Thyroid receptor binding	-	0.4914	49.14%
Glucocorticoid receptor binding	-	0.5445	54.45%
Aromatase binding	-	0.8122	81.22%
PPAR gamma	-	0.7856	78.56%
Honey bee toxicity	-	0.8610	86.10%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9295	92.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.16%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	89.37%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.56%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.25%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.07%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.79%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.95%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9796728
• LOTUS: LTS0231784
• wikiData: Q104979280