(1S,2S,5S,6S,12R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),13-diene-4,10-dione

Details

• Internal ID: 25f69959-3804-46a6-96a7-a33cd6c7895c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,2S,5S,6S,12R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),13-diene-4,10-dione
• InChI: InChI=1S/C15H16O4/c1-6-5-10-12-9(15(17)18-10)4-3-8-7(2)14(16)19-13(8)11(6)12/h5,7-8,10-11,13H,3-4H2,1-2H3/t7-,8-,10+,11-,13-/m0/s1
• InChI Key: YVBCHASWLJBRCA-ZWNUICILSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.6888	68.88%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6234	62.34%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8761	87.61%
P-glycoprotein inhibitior	-	0.8968	89.68%
P-glycoprotein substrate	-	0.8477	84.77%
CYP3A4 substrate	+	0.5383	53.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8984	89.84%
CYP3A4 inhibition	-	0.9244	92.44%
CYP2C9 inhibition	-	0.8660	86.60%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.8798	87.98%
CYP1A2 inhibition	+	0.7164	71.64%
CYP2C8 inhibition	-	0.8645	86.45%
CYP inhibitory promiscuity	-	0.8663	86.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9525	95.25%
Carcinogenicity (trinary)	Non-required	0.4679	46.79%
Eye corrosion	-	0.9232	92.32%
Eye irritation	-	0.8537	85.37%
Skin irritation	-	0.5245	52.45%
Skin corrosion	-	0.7540	75.40%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5725	57.25%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.7009	70.09%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4667	46.67%
Acute Oral Toxicity (c)	III	0.5839	58.39%
Estrogen receptor binding	-	0.4864	48.64%
Androgen receptor binding	+	0.7045	70.45%
Thyroid receptor binding	-	0.7792	77.92%
Glucocorticoid receptor binding	-	0.5135	51.35%
Aromatase binding	-	0.8364	83.64%
PPAR gamma	-	0.6140	61.40%
Honey bee toxicity	-	0.8593	85.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9463	94.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.28%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.11%	97.25%
CHEMBL1978	P11511	Cytochrome P450 19A1	91.06%	91.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.84%	93.40%
CHEMBL2581	P07339	Cathepsin D	87.49%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	85.49%	92.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.31%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.29%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.46%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.72%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.44%	99.23%

Plants that contains it

• Porella acutifolia

Cross-Links

• PubChem: 14807560
• LOTUS: LTS0174506
• wikiData: Q105365153