CID 162954839

Details

• Internal ID: 94589fc3-a827-4dba-b499-b458d33a9813
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• SMILES (Canonical): CC12CCC3C(COC(=O)C3=CCC=C=C)C(=C)CCC1O2
• SMILES (Isomeric): C[C@]12CC[C@H]\3[C@@H](COC(=O)/C3=C\CC=C=C)C(=C)CC[C@@H]1O2
• InChI: InChI=1S/C19H24O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,7,14,16-17H,1-2,6,8-12H2,3H3/b15-7-/t14-,16+,17+,19+/m1/s1
• InChI Key: DNLGLROXRPVTKW-JBOOMPGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₃
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.6052	60.52%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7335	73.35%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8837	88.37%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.5554	55.54%
P-glycoprotein inhibitior	-	0.8131	81.31%
P-glycoprotein substrate	-	0.6916	69.16%
CYP3A4 substrate	+	0.6410	64.10%
CYP2C9 substrate	-	0.6229	62.29%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.8577	85.77%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.7605	76.05%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	+	0.5582	55.82%
CYP2C8 inhibition	-	0.6188	61.88%
CYP inhibitory promiscuity	-	0.9005	90.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6093	60.93%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.8799	87.99%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6746	67.46%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.4826	48.26%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4645	46.45%
Acute Oral Toxicity (c)	III	0.6320	63.20%
Estrogen receptor binding	+	0.7200	72.00%
Androgen receptor binding	+	0.6393	63.93%
Thyroid receptor binding	+	0.5488	54.88%
Glucocorticoid receptor binding	+	0.7729	77.29%
Aromatase binding	-	0.4854	48.54%
PPAR gamma	+	0.6736	67.36%
Honey bee toxicity	-	0.8209	82.09%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9771	97.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.67%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.38%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.80%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.79%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.05%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162954839
• LOTUS: LTS0142427
• wikiData: Q104985611