(1R,4S,5S,9S,10S)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-13(16)-ene-5-carboxylic acid

Details

• Internal ID: 50693e8f-723a-4e71-9f11-6ef7febb80eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (1R,4S,5S,9S,10S)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-13(16)-ene-5-carboxylic acid
• InChI: InChI=1S/C20H26O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h11,14-15H,1,4-10H2,2-3H3,(H,22,23)/t14-,15-,18+,19-,20+/m0/s1
• InChI Key: QGDCXKQHEOTKNK-WOCWYEKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.8396	83.96%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8347	83.47%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8177	81.77%
OATP1B3 inhibitior	+	0.8375	83.75%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.5856	58.56%
P-glycoprotein inhibitior	-	0.7779	77.79%
P-glycoprotein substrate	-	0.8982	89.82%
CYP3A4 substrate	+	0.6010	60.10%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.8841	88.41%
CYP2C9 inhibition	-	0.8047	80.47%
CYP2C19 inhibition	-	0.8323	83.23%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	-	0.6847	68.47%
CYP2C8 inhibition	-	0.7065	70.65%
CYP inhibitory promiscuity	-	0.9165	91.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5341	53.41%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.6395	63.95%
Skin irritation	+	0.5564	55.64%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4647	46.47%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6380	63.80%
skin sensitisation	-	0.5876	58.76%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.4612	46.12%
Acute Oral Toxicity (c)	III	0.5673	56.73%
Estrogen receptor binding	+	0.7544	75.44%
Androgen receptor binding	+	0.5796	57.96%
Thyroid receptor binding	+	0.6501	65.01%
Glucocorticoid receptor binding	+	0.8116	81.16%
Aromatase binding	+	0.6483	64.83%
PPAR gamma	+	0.7440	74.40%
Honey bee toxicity	-	0.9310	93.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
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	95.46%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.66%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.90%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.33%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.42%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.87%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.01%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.74%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.78%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.55%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102030916
• LOTUS: LTS0228343
• wikiData: Q104250734