(4E,11S)-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-diene-2,6-dione

Details

• Internal ID: 1435182c-a9a0-4d54-a18d-67887a8eb990
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (4E,11S)-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-diene-2,6-dione
• InChI: InChI=1S/C19H26O2/c1-13-8-9-15-6-5-7-17(19(15,3)4)18(21)12-14(2)11-16(20)10-13/h7,11,15H,1,5-6,8-10,12H2,2-4H3/b14-11+/t15-/m0/s1
• InChI Key: DQJLMRMMTISQAJ-GOFCXVBSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₂
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.193280068 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8534	85.34%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6540	65.40%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.9069	90.69%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7206	72.06%
P-glycoprotein inhibitior	-	0.8001	80.01%
P-glycoprotein substrate	-	0.8635	86.35%
CYP3A4 substrate	+	0.5876	58.76%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8721	87.21%
CYP3A4 inhibition	-	0.8288	82.88%
CYP2C9 inhibition	-	0.7628	76.28%
CYP2C19 inhibition	-	0.5985	59.85%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8079	80.79%
CYP2C8 inhibition	-	0.7278	72.78%
CYP inhibitory promiscuity	-	0.9236	92.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5242	52.42%
Eye corrosion	-	0.9512	95.12%
Eye irritation	-	0.8167	81.67%
Skin irritation	+	0.5811	58.11%
Skin corrosion	-	0.9705	97.05%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8105	81.05%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.7855	78.55%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5267	52.67%
Acute Oral Toxicity (c)	III	0.8118	81.18%
Estrogen receptor binding	-	0.7129	71.29%
Androgen receptor binding	-	0.7010	70.10%
Thyroid receptor binding	-	0.5283	52.83%
Glucocorticoid receptor binding	+	0.6017	60.17%
Aromatase binding	+	0.5437	54.37%
PPAR gamma	+	0.6203	62.03%
Honey bee toxicity	-	0.8423	84.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9878	98.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.75%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL1871	P10275	Androgen Receptor	91.86%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.84%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.42%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.07%	97.09%
CHEMBL4208	P20618	Proteasome component C5	82.11%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.97%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101402127
• NPASS: NPC102729
• LOTUS: LTS0266954
• wikiData: Q104986986