6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid

Details

• Internal ID: 22e9305d-d597-4abb-9db3-5677ff0e5dfd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 4-carboxy steroids
• IUPAC Name: 6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylic acid
• InChI: InChI=1S/C20H30O3/c1-18-10-7-14-13(16(18)23-12-11-18)5-6-15-19(14,2)8-4-9-20(15,3)17(21)22/h5,14-16H,4,6-12H2,1-3H3,(H,21,22)
• InChI Key: DEMSUUWQFMQINV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.42
• 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	+	0.9961	99.61%
Caco-2	+	0.8581	85.81%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6937	69.37%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.7891	78.91%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6648	66.48%
BSEP inhibitior	-	0.4930	49.30%
P-glycoprotein inhibitior	-	0.8261	82.61%
P-glycoprotein substrate	-	0.8775	87.75%
CYP3A4 substrate	+	0.5939	59.39%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.7099	70.99%
CYP2C9 inhibition	-	0.6053	60.53%
CYP2C19 inhibition	-	0.6707	67.07%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.6915	69.15%
CYP2C8 inhibition	-	0.6938	69.38%
CYP inhibitory promiscuity	-	0.7978	79.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5453	54.53%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9076	90.76%
Skin irritation	-	0.6843	68.43%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6013	60.13%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6209	62.09%
skin sensitisation	-	0.7291	72.91%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5157	51.57%
Acute Oral Toxicity (c)	III	0.6339	63.39%
Estrogen receptor binding	+	0.7445	74.45%
Androgen receptor binding	-	0.5138	51.38%
Thyroid receptor binding	+	0.6868	68.68%
Glucocorticoid receptor binding	+	0.7747	77.47%
Aromatase binding	-	0.5266	52.66%
PPAR gamma	-	0.5168	51.68%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	94.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.30%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.98%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.76%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.66%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.85%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.24%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163064173
• LOTUS: LTS0019396
• wikiData: Q105207933