3a-Hydroxy-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydroazuleno[6,5-b]furan-2-one

Details

• Internal ID: 08569167-8aed-4846-b5b1-5f8dbaae9130
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3a-hydroxy-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydroazuleno[6,5-b]furan-2-one
• InChI: InChI=1S/C15H20O3/c1-8-4-5-11-9(2)7-15(17)13(6-12(8)11)10(3)14(16)18-15/h9,11,17H,4-7H2,1-3H3
• InChI Key: RWJJVKLAZRADKP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 3
• 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	+	0.9942	99.42%
Caco-2	+	0.9410	94.10%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6150	61.50%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9680	96.80%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7437	74.37%
P-glycoprotein inhibitior	-	0.8979	89.79%
P-glycoprotein substrate	-	0.8711	87.11%
CYP3A4 substrate	+	0.5976	59.76%
CYP2C9 substrate	-	0.8127	81.27%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.6878	68.78%
CYP2C9 inhibition	-	0.8490	84.90%
CYP2C19 inhibition	-	0.8308	83.08%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	+	0.5961	59.61%
CYP2C8 inhibition	-	0.8640	86.40%
CYP inhibitory promiscuity	-	0.9634	96.34%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5418	54.18%
Eye corrosion	-	0.9738	97.38%
Eye irritation	+	0.5262	52.62%
Skin irritation	+	0.5540	55.40%
Skin corrosion	-	0.9163	91.63%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3608	36.08%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5860	58.60%
skin sensitisation	-	0.7380	73.80%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5546	55.46%
Acute Oral Toxicity (c)	II	0.3339	33.39%
Estrogen receptor binding	-	0.6309	63.09%
Androgen receptor binding	+	0.6018	60.18%
Thyroid receptor binding	+	0.6396	63.96%
Glucocorticoid receptor binding	+	0.5634	56.34%
Aromatase binding	-	0.7028	70.28%
PPAR gamma	+	0.5743	57.43%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9643	96.43%

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	95.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.33%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.43%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.01%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.66%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.53%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85288444
• LOTUS: LTS0146998
• wikiData: Q105246535