(5,5,9,13-Tetramethyl-6,12-dioxo-7-tetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dienyl) acetate

Details

• Internal ID: 9529a9f0-059e-4351-9471-a3bc44054260
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (5,5,9,13-tetramethyl-6,12-dioxo-7-tetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dienyl) acetate
• InChI: InChI=1S/C22H28O4/c1-13(23)26-14-11-21(5)15(19(2,3)18(14)25)6-7-22-9-8-20(4,12-22)17(24)10-16(21)22/h8-9,11,15-16H,6-7,10,12H2,1-5H3
• InChI Key: RTPXQSGEIGDEKG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₄
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.19875937 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 4
• 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	+	0.9932	99.32%
Caco-2	+	0.6183	61.83%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7921	79.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8805	88.05%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6922	69.22%
P-glycoprotein inhibitior	-	0.4516	45.16%
P-glycoprotein substrate	-	0.8241	82.41%
CYP3A4 substrate	+	0.6054	60.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8883	88.83%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.8401	84.01%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	-	0.9053	90.53%
CYP2C8 inhibition	-	0.6056	60.56%
CYP inhibitory promiscuity	-	0.9151	91.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6072	60.72%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9624	96.24%
Skin irritation	+	0.5167	51.67%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3905	39.05%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5465	54.65%
skin sensitisation	-	0.6528	65.28%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7168	71.68%
Acute Oral Toxicity (c)	III	0.5524	55.24%
Estrogen receptor binding	+	0.6736	67.36%
Androgen receptor binding	+	0.6542	65.42%
Thyroid receptor binding	+	0.7318	73.18%
Glucocorticoid receptor binding	+	0.6913	69.13%
Aromatase binding	+	0.6096	60.96%
PPAR gamma	+	0.6477	64.77%
Honey bee toxicity	-	0.7861	78.61%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5750	57.50%
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	97.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.74%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.26%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.35%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.02%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.47%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.16%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.63%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.25%	86.33%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 73817267
• LOTUS: LTS0171269
• wikiData: Q105245329