1-ethyl-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid

Details

• Internal ID: ce3150ba-c9fd-4208-bccb-748c157cb046
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1-ethyl-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid
• InChI: InChI=1S/C20H26O3/c1-5-12-13(18(22)23)7-8-14-17(12)15(21)11-16-19(2,3)9-6-10-20(14,16)4/h7-8,16H,5-6,9-11H2,1-4H3,(H,22,23)
• InChI Key: MQRWMWZSUNCCDW-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: 5.20
• Atomic LogP (AlogP): 4.62
• 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	+	0.9953	99.53%
Caco-2	+	0.8280	82.80%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8446	84.46%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8536	85.36%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7185	71.85%
P-glycoprotein inhibitior	-	0.7503	75.03%
P-glycoprotein substrate	-	0.8491	84.91%
CYP3A4 substrate	-	0.5258	52.58%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8860	88.60%
CYP3A4 inhibition	-	0.6528	65.28%
CYP2C9 inhibition	-	0.7468	74.68%
CYP2C19 inhibition	-	0.8649	86.49%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.8597	85.97%
CYP2C8 inhibition	-	0.5903	59.03%
CYP inhibitory promiscuity	-	0.8698	86.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8811	88.11%
Carcinogenicity (trinary)	Non-required	0.6861	68.61%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.8259	82.59%
Skin irritation	-	0.6569	65.69%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5094	50.94%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.7887	78.87%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7170	71.70%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7795	77.95%
Acute Oral Toxicity (c)	III	0.6639	66.39%
Estrogen receptor binding	+	0.5603	56.03%
Androgen receptor binding	+	0.5821	58.21%
Thyroid receptor binding	+	0.7196	71.96%
Glucocorticoid receptor binding	+	0.7739	77.39%
Aromatase binding	+	0.6252	62.52%
PPAR gamma	+	0.8630	86.30%
Honey bee toxicity	-	0.9156	91.56%
Biodegradation	-	0.8000	80.00%
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	96.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.30%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.96%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.50%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.56%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.13%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.92%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.78%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.34%	100.00%

Plants that contains it

• Vellozia squamata

Cross-Links

• PubChem: 163085755
• LOTUS: LTS0150776
• wikiData: Q105170237