8-ethyl-1,4a,7-trimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

Details

• Internal ID: f937de92-62d4-40a3-bcc2-8797f654ab8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 8-ethyl-1,4a,7-trimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
• InChI: InChI=1S/C20H26O3/c1-5-13-12(2)7-8-14-17(13)15(21)11-16-19(14,3)9-6-10-20(16,4)18(22)23/h7-8,16H,5-6,9-11H2,1-4H3,(H,22,23)
• InChI Key: WFHNJOUUAPGFBM-UHFFFAOYSA-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: 4.50
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 2
• 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	+	0.9964	99.64%
Caco-2	+	0.8231	82.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8526	85.26%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8290	82.90%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7078	70.78%
P-glycoprotein inhibitior	-	0.8033	80.33%
P-glycoprotein substrate	-	0.7970	79.70%
CYP3A4 substrate	+	0.5490	54.90%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8860	88.60%
CYP3A4 inhibition	-	0.6548	65.48%
CYP2C9 inhibition	-	0.8067	80.67%
CYP2C19 inhibition	-	0.8744	87.44%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.8003	80.03%
CYP2C8 inhibition	-	0.6085	60.85%
CYP inhibitory promiscuity	-	0.9050	90.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.6484	64.84%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.8132	81.32%
Skin irritation	-	0.6216	62.16%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4906	49.06%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5354	53.54%
skin sensitisation	-	0.8301	83.01%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7947	79.47%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7593	75.93%
Acute Oral Toxicity (c)	III	0.5613	56.13%
Estrogen receptor binding	+	0.5760	57.60%
Androgen receptor binding	+	0.6246	62.46%
Thyroid receptor binding	+	0.6837	68.37%
Glucocorticoid receptor binding	+	0.7268	72.68%
Aromatase binding	-	0.4877	48.77%
PPAR gamma	+	0.7561	75.61%
Honey bee toxicity	-	0.9355	93.55%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
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
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.74%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.01%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.65%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.72%	97.09%

Plants that contains it

• Vellozia squamata

Cross-Links

• PubChem: 163002899
• LOTUS: LTS0064841
• wikiData: Q105303895