CID 10266030

Details

• Internal ID: 90b58d43-044d-454a-81da-d1674df680e5
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• SMILES (Canonical): CC1=CCCC(=C)C2COC(=O)C(C2CC1)CCC=C=C
• SMILES (Isomeric): C/C/1=C\CCC(=C)[C@@H]2COC(=O)[C@H]([C@H]2CC1)CCC=C=C
• InChI: InChI=1S/C19H26O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h5,8,16-18H,1,3,6-7,9-13H2,2H3/b14-8+/t16-,17+,18+/m1/s1
• InChI Key: SPNRZPGMBDYJAQ-BGTLSDLQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₂
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.59
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7715	77.15%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4265	42.65%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6544	65.44%
P-glycoprotein inhibitior	-	0.8144	81.44%
P-glycoprotein substrate	-	0.7548	75.48%
CYP3A4 substrate	+	0.5697	56.97%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.8327	83.27%
CYP2C9 inhibition	-	0.8621	86.21%
CYP2C19 inhibition	-	0.5739	57.39%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	+	0.7142	71.42%
CYP2C8 inhibition	-	0.5757	57.57%
CYP inhibitory promiscuity	-	0.8296	82.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.8560	85.60%
Eye irritation	-	0.6409	64.09%
Skin irritation	-	0.5472	54.72%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5320	53.20%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5604	56.04%
Acute Oral Toxicity (c)	III	0.5686	56.86%
Estrogen receptor binding	-	0.5486	54.86%
Androgen receptor binding	+	0.7838	78.38%
Thyroid receptor binding	-	0.5356	53.56%
Glucocorticoid receptor binding	+	0.7516	75.16%
Aromatase binding	-	0.8125	81.25%
PPAR gamma	+	0.5327	53.27%
Honey bee toxicity	-	0.8331	83.31%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.07%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.39%	94.80%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.35%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.46%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.93%	89.34%
CHEMBL1871	P10275	Androgen Receptor	84.40%	96.43%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.03%	86.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.11%	97.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.00%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	80.59%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.24%	97.09%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 10266030
• NPASS: NPC156798
• LOTUS: LTS0172574
• wikiData: Q18030356