12,15-Dioxoselina-4,11-diene

Details

• Internal ID: fadf6fae-0bd1-41f0-b224-6e65886abab0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (4aR,7R)-4a-methyl-7-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde
• SMILES (Canonical): CC12CCCC(=C1CC(CC2)C(=C)C=O)C=O
• SMILES (Isomeric): C[C@]12CCCC(=C1C[C@@H](CC2)C(=C)C=O)C=O
• InChI: InChI=1S/C15H20O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h9-10,12H,1,3-8H2,2H3/t12-,15-/m1/s1
• InChI Key: VJYDZIXNVYHZQL-IUODEOHRSA-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): 34.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8113	81.13%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3593	35.93%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.8317	83.17%
OATP1B3 inhibitior	+	0.9035	90.35%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7915	79.15%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.9202	92.02%
CYP3A4 substrate	+	0.5576	55.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.8198	81.98%
CYP2C9 inhibition	-	0.6693	66.93%
CYP2C19 inhibition	-	0.5475	54.75%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.6912	69.12%
CYP2C8 inhibition	-	0.8303	83.03%
CYP inhibitory promiscuity	-	0.7457	74.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5313	53.13%
Eye corrosion	-	0.9031	90.31%
Eye irritation	-	0.7823	78.23%
Skin irritation	-	0.6351	63.51%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4277	42.77%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	+	0.7389	73.89%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.8219	82.19%
Estrogen receptor binding	-	0.6550	65.50%
Androgen receptor binding	-	0.5849	58.49%
Thyroid receptor binding	-	0.6268	62.68%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5648	56.48%
PPAR gamma	+	0.5560	55.60%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	92.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	89.93%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.08%	95.89%
CHEMBL233	P35372	Mu opioid receptor	87.77%	97.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.24%	93.03%
CHEMBL1951	P21397	Monoamine oxidase A	83.13%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.57%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.37%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.82%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.82%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.07%	95.50%

Plants that contains it

• Linzia glabra
• Ursinia nana

Cross-Links

• PubChem: 101406409
• LOTUS: LTS0108276
• wikiData: Q105287593