1,7-Dimethyl-4-propan-2-yl-1,3,3a,4,5,8a-hexahydroazulene-2,6-dione

Details

• Internal ID: 4ef9b900-50b5-45f4-8b2e-b42895598ef7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,7-dimethyl-4-propan-2-yl-1,3,3a,4,5,8a-hexahydroazulene-2,6-dione
• SMILES (Canonical): CC1C2C=C(C(=O)CC(C2CC1=O)C(C)C)C
• SMILES (Isomeric): CC1C2C=C(C(=O)CC(C2CC1=O)C(C)C)C
• InChI: InChI=1S/C15H22O2/c1-8(2)11-6-14(16)9(3)5-12-10(4)15(17)7-13(11)12/h5,8,10-13H,6-7H2,1-4H3
• InChI Key: ROSDDZANWHTUAA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.7764	77.64%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6081	60.81%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9084	90.84%
P-glycoprotein inhibitior	-	0.8970	89.70%
P-glycoprotein substrate	-	0.8006	80.06%
CYP3A4 substrate	-	0.5641	56.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.8288	82.88%
CYP2C9 inhibition	-	0.8258	82.58%
CYP2C19 inhibition	-	0.7487	74.87%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.7271	72.71%
CYP2C8 inhibition	-	0.9827	98.27%
CYP inhibitory promiscuity	-	0.8443	84.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8817	88.17%
Carcinogenicity (trinary)	Non-required	0.5487	54.87%
Eye corrosion	-	0.9260	92.60%
Eye irritation	+	0.6314	63.14%
Skin irritation	+	0.5606	56.06%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3767	37.67%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.7714	77.14%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5937	59.37%
Acute Oral Toxicity (c)	II	0.4728	47.28%
Estrogen receptor binding	-	0.8617	86.17%
Androgen receptor binding	-	0.5668	56.68%
Thyroid receptor binding	-	0.7641	76.41%
Glucocorticoid receptor binding	-	0.8728	87.28%
Aromatase binding	-	0.8802	88.02%
PPAR gamma	-	0.8914	89.14%
Honey bee toxicity	-	0.8163	81.63%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9471	94.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.40%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.35%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.03%	94.80%
CHEMBL1937	Q92769	Histone deacetylase 2	84.40%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.68%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.08%	90.08%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.29%	86.00%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 73815845
• LOTUS: LTS0006842
• wikiData: Q105242430