(9-Hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl) acetate

Details

• Internal ID: 9302fb7a-47c0-41f6-a8d9-a519049fc160
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl) acetate
• SMILES (Canonical): CC1CC(C(C12CC=C(C(C2)O)C)C(=C)C)OC(=O)C
• SMILES (Isomeric): CC1CC(C(C12CC=C(C(C2)O)C)C(=C)C)OC(=O)C
• InChI: InChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,12,14-16,19H,1,7-9H2,2-5H3
• InChI Key: WATWOEXGUMDWTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7429	74.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6840	68.40%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9019	90.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7998	79.98%
P-glycoprotein inhibitior	-	0.8987	89.87%
P-glycoprotein substrate	-	0.7098	70.98%
CYP3A4 substrate	+	0.5874	58.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.7137	71.37%
CYP2C9 inhibition	-	0.8732	87.32%
CYP2C19 inhibition	-	0.7837	78.37%
CYP2D6 inhibition	-	0.9587	95.87%
CYP1A2 inhibition	-	0.8615	86.15%
CYP2C8 inhibition	-	0.8152	81.52%
CYP inhibitory promiscuity	-	0.9429	94.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8630	86.30%
Carcinogenicity (trinary)	Non-required	0.5490	54.90%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.7216	72.16%
Skin irritation	+	0.6820	68.20%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5718	57.18%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.5164	51.64%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5705	57.05%
Acute Oral Toxicity (c)	III	0.6499	64.99%
Estrogen receptor binding	-	0.5336	53.36%
Androgen receptor binding	-	0.6428	64.28%
Thyroid receptor binding	+	0.5665	56.65%
Glucocorticoid receptor binding	+	0.6690	66.90%
Aromatase binding	-	0.8120	81.20%
PPAR gamma	-	0.5628	56.28%
Honey bee toxicity	-	0.6111	61.11%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.95%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.25%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.63%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.92%	97.21%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.19%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.27%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.01%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.37%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.36%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063433
• LOTUS: LTS0145702
• wikiData: Q104200057