8-Hydroxy-5,8-dimethyl-1-methylidene-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-2,6-dione

Details

• Internal ID: 665c89ce-6a6f-4cfa-967c-c2b57a5967d0
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 8-hydroxy-5,8-dimethyl-1-methylidene-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-2,6-dione
• InChI: InChI=1S/C15H18O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h7,9,12,18H,2,4-6H2,1,3H3
• InChI Key: KOEXSQIXUSEFFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7550	75.50%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6426	64.26%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8610	86.10%
OATP1B3 inhibitior	+	0.9160	91.60%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9709	97.09%
P-glycoprotein inhibitior	-	0.9238	92.38%
P-glycoprotein substrate	-	0.8401	84.01%
CYP3A4 substrate	+	0.5770	57.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9043	90.43%
CYP3A4 inhibition	-	0.7302	73.02%
CYP2C9 inhibition	-	0.8589	85.89%
CYP2C19 inhibition	-	0.8946	89.46%
CYP2D6 inhibition	-	0.9594	95.94%
CYP1A2 inhibition	-	0.6588	65.88%
CYP2C8 inhibition	-	0.7977	79.77%
CYP inhibitory promiscuity	-	0.9803	98.03%
UGT catelyzed	-	0.7638	76.38%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5469	54.69%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.5923	59.23%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8825	88.25%
Ames mutagenesis	-	0.5724	57.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5222	52.22%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.7327	73.27%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.8426	84.26%
Acute Oral Toxicity (c)	II	0.4519	45.19%
Estrogen receptor binding	+	0.6284	62.84%
Androgen receptor binding	-	0.5218	52.18%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	+	0.5951	59.51%
Aromatase binding	-	0.6570	65.70%
PPAR gamma	+	0.5267	52.67%
Honey bee toxicity	-	0.7542	75.42%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.19%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.51%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.04%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.93%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.61%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	84.64%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.18%	90.17%

Plants that contains it

• Artemisia anomala

Cross-Links

• PubChem: 163050040
• LOTUS: LTS0103275
• wikiData: Q105143782