5,7,7-Trimethyl-1,5,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-3-one

Details

• Internal ID: e83b9207-06c2-4adb-b4c8-b54f21a2490c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5,7,7-trimethyl-1,5,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-3-one
• InChI: InChI=1S/C15H20O2/c1-9-4-12-11(8-17-14(12)16)5-10-6-15(2,3)7-13(9)10/h4-5,9-10,13H,6-8H2,1-3H3
• InChI Key: SKKVKZCMCUKCDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• 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	+	0.9970	99.70%
Caco-2	+	0.8930	89.30%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4544	45.44%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9341	93.41%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6692	66.92%
P-glycoprotein inhibitior	-	0.9192	91.92%
P-glycoprotein substrate	-	0.8407	84.07%
CYP3A4 substrate	+	0.5377	53.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.9328	93.28%
CYP2C9 inhibition	-	0.7818	78.18%
CYP2C19 inhibition	-	0.6443	64.43%
CYP2D6 inhibition	-	0.9136	91.36%
CYP1A2 inhibition	-	0.5915	59.15%
CYP2C8 inhibition	-	0.9144	91.44%
CYP inhibitory promiscuity	-	0.8850	88.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8817	88.17%
Carcinogenicity (trinary)	Non-required	0.5458	54.58%
Eye corrosion	-	0.9215	92.15%
Eye irritation	-	0.9161	91.61%
Skin irritation	-	0.6289	62.89%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5342	53.42%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5288	52.88%
Acute Oral Toxicity (c)	III	0.6633	66.33%
Estrogen receptor binding	-	0.7329	73.29%
Androgen receptor binding	-	0.6817	68.17%
Thyroid receptor binding	-	0.5241	52.41%
Glucocorticoid receptor binding	-	0.5823	58.23%
Aromatase binding	-	0.7698	76.98%
PPAR gamma	-	0.6798	67.98%
Honey bee toxicity	-	0.8077	80.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	96.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.50%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.72%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.44%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	87.77%	92.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.74%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.03%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.76%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.91%	93.40%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.37%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.95%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73744511
• LOTUS: LTS0273346
• wikiData: Q105254886