17-Acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one

Details

• Internal ID: aa15f9cd-fa84-497c-ad08-64652fb42f4b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: 17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,6,9,11,14,15-octahydrocyclopenta[a]phenanthren-12-one
• InChI: InChI=1S/C21H26O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-18,23-24H,4,7,9-10H2,1-3H3
• InChI Key: BYQIJKZHMIZGDV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₄
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18310931 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 4
• 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	+	0.9930	99.30%
Caco-2	+	0.5595	55.95%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8098	80.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4817	48.17%
P-glycoprotein inhibitior	-	0.8082	80.82%
P-glycoprotein substrate	-	0.5928	59.28%
CYP3A4 substrate	+	0.6275	62.75%
CYP2C9 substrate	-	0.7636	76.36%
CYP2D6 substrate	-	0.8672	86.72%
CYP3A4 inhibition	-	0.7192	71.92%
CYP2C9 inhibition	-	0.9032	90.32%
CYP2C19 inhibition	-	0.8640	86.40%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.9228	92.28%
CYP2C8 inhibition	-	0.7908	79.08%
CYP inhibitory promiscuity	-	0.9520	95.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.9876	98.76%
Skin irritation	+	0.6201	62.01%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6353	63.53%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	-	0.7401	74.01%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.7307	73.07%
Acute Oral Toxicity (c)	III	0.4131	41.31%
Estrogen receptor binding	+	0.6052	60.52%
Androgen receptor binding	-	0.4858	48.58%
Thyroid receptor binding	+	0.6162	61.62%
Glucocorticoid receptor binding	+	0.8976	89.76%
Aromatase binding	+	0.5480	54.80%
PPAR gamma	-	0.6019	60.19%
Honey bee toxicity	-	0.7663	76.63%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.67%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	95.21%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.85%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.60%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.34%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.21%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72802041
• LOTUS: LTS0064115
• wikiData: Q103817144