17-Ethyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

Details

• Internal ID: 2c6b8d3b-848c-4f01-82b6-ce4b584c13db
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: 17-ethyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• InChI: InChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h5,13-16,18-19,23-24H,4,6-11H2,1-3H3
• InChI Key: YTQZNHMIWHSKRR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₃
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6979	69.79%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7067	70.67%
OATP2B1 inhibitior	-	0.8709	87.09%
OATP1B1 inhibitior	+	0.9409	94.09%
OATP1B3 inhibitior	+	0.9893	98.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.5523	55.23%
P-glycoprotein inhibitior	-	0.7403	74.03%
P-glycoprotein substrate	-	0.5861	58.61%
CYP3A4 substrate	+	0.6875	68.75%
CYP2C9 substrate	-	0.8348	83.48%
CYP2D6 substrate	-	0.7829	78.29%
CYP3A4 inhibition	-	0.7130	71.30%
CYP2C9 inhibition	-	0.9019	90.19%
CYP2C19 inhibition	-	0.8473	84.73%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.9421	94.21%
CYP2C8 inhibition	-	0.6388	63.88%
CYP inhibitory promiscuity	-	0.8220	82.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5676	56.76%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.9895	98.95%
Skin irritation	+	0.5846	58.46%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.8648	86.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.6104	61.04%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6779	67.79%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7580	75.80%
Acute Oral Toxicity (c)	IV	0.6032	60.32%
Estrogen receptor binding	+	0.8449	84.49%
Androgen receptor binding	+	0.7173	71.73%
Thyroid receptor binding	+	0.7387	73.87%
Glucocorticoid receptor binding	+	0.8573	85.73%
Aromatase binding	-	0.5369	53.69%
PPAR gamma	-	0.7259	72.59%
Honey bee toxicity	-	0.8219	82.19%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.64%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.07%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	94.45%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.10%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.98%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.76%	94.75%
CHEMBL1902	P62942	FK506-binding protein 1A	82.05%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.97%	86.33%

Plants that contains it

• Epicharis cumingiana

Cross-Links

• PubChem: 74946524
• LOTUS: LTS0120465
• wikiData: Q105361877