1-(2,3,4-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

Details

• Internal ID: 1c075da8-0dca-48f7-944a-e3664b7fbe9e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: 1-(2,3,4-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• InChI: InChI=1S/C21H32O4/c1-11(22)13-6-7-14-12-4-5-16-18(24)19(25)17(23)10-21(16,3)15(12)8-9-20(13,14)2/h6,12,14-19,23-25H,4-5,7-10H2,1-3H3
• InChI Key: GKCFQKGBOYKBGP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	-	0.5393	53.93%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6657	66.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9033	90.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6571	65.71%
BSEP inhibitior	+	0.7178	71.78%
P-glycoprotein inhibitior	-	0.8148	81.48%
P-glycoprotein substrate	-	0.7973	79.73%
CYP3A4 substrate	+	0.6876	68.76%
CYP2C9 substrate	-	0.7636	76.36%
CYP2D6 substrate	-	0.8672	86.72%
CYP3A4 inhibition	-	0.8579	85.79%
CYP2C9 inhibition	-	0.8472	84.72%
CYP2C19 inhibition	-	0.7918	79.18%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.8290	82.90%
CYP2C8 inhibition	-	0.7637	76.37%
CYP inhibitory promiscuity	-	0.9460	94.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5693	56.93%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9832	98.32%
Skin irritation	+	0.6704	67.04%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5936	59.36%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5431	54.31%
skin sensitisation	-	0.7651	76.51%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7940	79.40%
Acute Oral Toxicity (c)	I	0.4254	42.54%
Estrogen receptor binding	+	0.6411	64.11%
Androgen receptor binding	+	0.7135	71.35%
Thyroid receptor binding	+	0.6651	66.51%
Glucocorticoid receptor binding	+	0.8117	81.17%
Aromatase binding	+	0.6914	69.14%
PPAR gamma	-	0.6856	68.56%
Honey bee toxicity	-	0.7182	71.82%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9846	98.46%

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	96.99%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.09%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.70%	94.45%
CHEMBL1871	P10275	Androgen Receptor	85.97%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.85%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.49%	93.03%

Plants that contains it

• Dioscorea tenuipes

Cross-Links

• PubChem: 85884746
• LOTUS: LTS0140494
• wikiData: Q105009777