(10-Acetyloxy-1,2,6-trimethyl-8-methylidene-9-tricyclo[5.3.1.02,6]undecanyl) acetate

Details

• Internal ID: 66739a9e-8d49-4d30-bb1f-324610e53c55
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (10-acetyloxy-1,2,6-trimethyl-8-methylidene-9-tricyclo[5.3.1.02,6]undecanyl) acetate
• SMILES (Canonical): CC(=O)OC1C(C2(CC(C1=C)C3(C2(CCC3)C)C)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1C(C2(CC(C1=C)C3(C2(CCC3)C)C)C)OC(=O)C
• InChI: InChI=1S/C19H28O4/c1-11-14-10-18(5,19(6)9-7-8-17(14,19)4)16(23-13(3)21)15(11)22-12(2)20/h14-16H,1,7-10H2,2-6H3
• InChI Key: JKQYQVNQRKCWEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.7341	73.41%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6801	68.01%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8096	80.96%
P-glycoprotein inhibitior	-	0.5707	57.07%
P-glycoprotein substrate	-	0.8610	86.10%
CYP3A4 substrate	+	0.5931	59.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7776	77.76%
CYP2C9 inhibition	-	0.8074	80.74%
CYP2C19 inhibition	-	0.8291	82.91%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.7272	72.72%
CYP2C8 inhibition	-	0.8206	82.06%
CYP inhibitory promiscuity	-	0.9198	91.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5885	58.85%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.6902	69.02%
Skin irritation	+	0.5651	56.51%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6140	61.40%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6248	62.48%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5112	51.12%
Acute Oral Toxicity (c)	III	0.6175	61.75%
Estrogen receptor binding	+	0.6407	64.07%
Androgen receptor binding	+	0.6592	65.92%
Thyroid receptor binding	+	0.6021	60.21%
Glucocorticoid receptor binding	-	0.4944	49.44%
Aromatase binding	-	0.6111	61.11%
PPAR gamma	+	0.5452	54.52%
Honey bee toxicity	-	0.7667	76.67%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6605	66.05%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.47%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.88%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.17%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.36%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.99%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.44%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.75%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.74%	95.56%

Plants that contains it

• Marsupella emarginata

Cross-Links

• PubChem: 162979153
• LOTUS: LTS0109055
• wikiData: Q105130487