1-(3,14-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methoxyethanone

Details

• Internal ID: acc84988-8533-41ad-8516-508585c8a6b0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: 1-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methoxyethanone
• InChI: InChI=1S/C22H34O4/c1-20-9-6-15(23)12-14(20)4-5-17-16(20)7-10-21(2)18(19(24)13-26-3)8-11-22(17,21)25/h4,15-18,23,25H,5-13H2,1-3H3
• InChI Key: LLLIMNCLYFQIMS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7040	70.40%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8274	82.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9132	91.32%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5611	56.11%
BSEP inhibitior	+	0.6939	69.39%
P-glycoprotein inhibitior	-	0.8837	88.37%
P-glycoprotein substrate	-	0.5460	54.60%
CYP3A4 substrate	+	0.7052	70.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8102	81.02%
CYP3A4 inhibition	-	0.8164	81.64%
CYP2C9 inhibition	-	0.8254	82.54%
CYP2C19 inhibition	-	0.8847	88.47%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	+	0.6782	67.82%
CYP inhibitory promiscuity	-	0.9193	91.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9747	97.47%
Skin irritation	+	0.5233	52.33%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7045	70.45%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5502	55.02%
skin sensitisation	-	0.8839	88.39%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5318	53.18%
Acute Oral Toxicity (c)	IV	0.4977	49.77%
Estrogen receptor binding	+	0.8126	81.26%
Androgen receptor binding	+	0.7590	75.90%
Thyroid receptor binding	+	0.6839	68.39%
Glucocorticoid receptor binding	+	0.8946	89.46%
Aromatase binding	+	0.6699	66.99%
PPAR gamma	-	0.7099	70.99%
Honey bee toxicity	-	0.8430	84.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9670	96.70%

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	98.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.65%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.80%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.17%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.62%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.31%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.25%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.74%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.33%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.50%	90.71%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 162969622
• LOTUS: LTS0042944
• wikiData: Q105153559