7,10-Dihydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one

Details

• Internal ID: 63454299-b4bb-44ac-839b-b80ae446d740
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 7,10-dihydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-one
• InChI: InChI=1S/C20H30O4/c1-10(2)6-5-7-11(3)16-15(21)8-12(4)13-9-14(13)17-18(16)20(23)24-19(17)22/h6,11-16,20-21,23H,5,7-9H2,1-4H3
• InChI Key: MEWJIELOGQNETM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.7590	75.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6618	66.18%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.9603	96.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5934	59.34%
P-glycoprotein inhibitior	-	0.7544	75.44%
P-glycoprotein substrate	-	0.7168	71.68%
CYP3A4 substrate	+	0.5746	57.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	+	0.5942	59.42%
CYP2C9 inhibition	-	0.8157	81.57%
CYP2C19 inhibition	-	0.7893	78.93%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	+	0.5231	52.31%
CYP2C8 inhibition	-	0.9288	92.88%
CYP inhibitory promiscuity	-	0.8445	84.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5497	54.97%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9570	95.70%
Skin irritation	+	0.5144	51.44%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.5178	51.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5670	56.70%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6290	62.90%
skin sensitisation	-	0.7653	76.53%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7059	70.59%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7666	76.66%
Acute Oral Toxicity (c)	I	0.3484	34.84%
Estrogen receptor binding	-	0.6378	63.78%
Androgen receptor binding	+	0.6867	68.67%
Thyroid receptor binding	+	0.5655	56.55%
Glucocorticoid receptor binding	+	0.6450	64.50%
Aromatase binding	-	0.7347	73.47%
PPAR gamma	-	0.5752	57.52%
Honey bee toxicity	-	0.8311	83.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9777	97.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.50%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.82%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.90%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.96%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.25%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	83.34%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.77%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	81.34%	94.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.10%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.02%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.09%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73814095
• LOTUS: LTS0115525
• wikiData: Q105162452