CID 122177326

Details

• Internal ID: 0cd138c3-788f-408d-998e-3fbbf13dfb53
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one
• InChI: InChI=1S/C22H34O4/c1-6-16-12-22-19(24)17(20(25)26-22)18(23)14(3)10-13(2)8-7-9-21(22,5)11-15(16)4/h11,13-14,16,18,23-24H,6-10,12H2,1-5H3/t13-,14+,16-,18+,21-,22+/m1/s1
• InChI Key: YNFLDFCGSWUJDT-MREMGJDTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.68
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• A88696F

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.7940	79.40%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6541	65.41%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8510	85.10%
OATP1B3 inhibitior	+	0.9207	92.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7852	78.52%
P-glycoprotein inhibitior	-	0.7110	71.10%
P-glycoprotein substrate	-	0.5378	53.78%
CYP3A4 substrate	+	0.6482	64.82%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	+	0.5534	55.34%
CYP2C9 inhibition	-	0.7724	77.24%
CYP2C19 inhibition	-	0.6253	62.53%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	-	0.5594	55.94%
CYP2C8 inhibition	+	0.4474	44.74%
CYP inhibitory promiscuity	-	0.6986	69.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5290	52.90%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9383	93.83%
Skin irritation	+	0.6424	64.24%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6612	66.12%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5121	51.21%
skin sensitisation	-	0.8296	82.96%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6709	67.09%
Acute Oral Toxicity (c)	III	0.3404	34.04%
Estrogen receptor binding	+	0.7839	78.39%
Androgen receptor binding	+	0.5211	52.11%
Thyroid receptor binding	+	0.6026	60.26%
Glucocorticoid receptor binding	+	0.7565	75.65%
Aromatase binding	+	0.5995	59.95%
PPAR gamma	+	0.6972	69.72%
Honey bee toxicity	-	0.8726	87.26%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9884	98.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.60%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.59%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.58%	82.69%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.27%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.78%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.20%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.07%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.40%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.84%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.02%	94.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.02%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122177326
• LOTUS: LTS0041675
• wikiData: Q105350908