7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one

Details

• Internal ID: a3b4a9f6-3653-40f7-bce4-88bcfbaaa620
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
• IUPAC Name: 7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
• SMILES (Canonical): CCC1(CCC2C3(CCC(=O)C(C3CCC2(C1)O)(C)CO)C)C
• SMILES (Isomeric): CCC1(CCC2C3(CCC(=O)C(C3CCC2(C1)O)(C)CO)C)C
• InChI: InChI=1S/C20H34O3/c1-5-17(2)9-6-15-18(3)10-8-16(22)19(4,13-21)14(18)7-11-20(15,23)12-17/h14-15,21,23H,5-13H2,1-4H3
• InChI Key: MUFKOBJWHMDSLK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.8580	85.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6995	69.95%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5036	50.36%
BSEP inhibitior	-	0.4527	45.27%
P-glycoprotein inhibitior	-	0.8725	87.25%
P-glycoprotein substrate	-	0.8444	84.44%
CYP3A4 substrate	+	0.5777	57.77%
CYP2C9 substrate	-	0.8472	84.72%
CYP2D6 substrate	-	0.8137	81.37%
CYP3A4 inhibition	-	0.5994	59.94%
CYP2C9 inhibition	-	0.7002	70.02%
CYP2C19 inhibition	-	0.8689	86.89%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.6341	63.41%
CYP2C8 inhibition	-	0.8759	87.59%
CYP inhibitory promiscuity	-	0.8940	89.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6556	65.56%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8438	84.38%
Skin irritation	-	0.6536	65.36%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.6311	63.11%
Human Ether-a-go-go-Related Gene inhibition	-	0.6170	61.70%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7642	76.42%
skin sensitisation	-	0.8439	84.39%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7383	73.83%
Acute Oral Toxicity (c)	III	0.6602	66.02%
Estrogen receptor binding	+	0.7826	78.26%
Androgen receptor binding	+	0.6082	60.82%
Thyroid receptor binding	+	0.6693	66.93%
Glucocorticoid receptor binding	+	0.7220	72.20%
Aromatase binding	+	0.5983	59.83%
PPAR gamma	+	0.5206	52.06%
Honey bee toxicity	-	0.9520	95.20%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9437	94.37%

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	96.32%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.41%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.32%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	92.00%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.03%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.31%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.75%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.68%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.33%	90.08%

Plants that contains it

• Salix cheilophila

Cross-Links

• PubChem: 162945921
• LOTUS: LTS0066157
• wikiData: Q105172289