11-(Fluoromethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Details

• Internal ID: cede830c-7d8b-41f1-9648-4bc927cb6e59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids
• IUPAC Name: 11-(fluoromethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• InChI: InChI=1S/C19H23FO4/c1-10-7-18-8-11(10)3-4-12(18)19-6-2-5-17(9-20,16(23)24-19)14(19)13(18)15(21)22/h11-14H,1-9H2,(H,21,22)
• InChI Key: MOQRYJUIYPNVBO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃FO₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.15803737 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.12
• 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	+	0.9780	97.80%
Caco-2	-	0.6115	61.15%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8238	82.38%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8907	89.07%
P-glycoprotein inhibitior	-	0.9003	90.03%
P-glycoprotein substrate	-	0.7646	76.46%
CYP3A4 substrate	+	0.5997	59.97%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8304	83.04%
CYP3A4 inhibition	-	0.6240	62.40%
CYP2C9 inhibition	-	0.8377	83.77%
CYP2C19 inhibition	-	0.8156	81.56%
CYP2D6 inhibition	-	0.9170	91.70%
CYP1A2 inhibition	-	0.7965	79.65%
CYP2C8 inhibition	+	0.5188	51.88%
CYP inhibitory promiscuity	-	0.9264	92.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5241	52.41%
Eye corrosion	-	0.9642	96.42%
Eye irritation	-	0.7299	72.99%
Skin irritation	-	0.6658	66.58%
Skin corrosion	-	0.9203	92.03%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6981	69.81%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5399	53.99%
skin sensitisation	-	0.7643	76.43%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5612	56.12%
Acute Oral Toxicity (c)	III	0.5456	54.56%
Estrogen receptor binding	+	0.7741	77.41%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	-	0.5356	53.56%
Glucocorticoid receptor binding	+	0.6500	65.00%
Aromatase binding	+	0.5472	54.72%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9193	91.93%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.92%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.18%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.53%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.54%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.72%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.36%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.74%	93.04%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.66%	95.17%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	83.73%	82.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.17%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.53%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.75%	96.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.59%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.09%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163098743
• LOTUS: LTS0009769
• wikiData: Q105169089