(4aS,4bR,6R,7R,10aR)-6-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

Details

• Internal ID: e6f82db2-d8dd-4dd0-a276-e24a6f15f394
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (4aS,4bR,6R,7R,10aR)-6-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
• InChI: InChI=1S/C20H30O4/c1-18(2)14-6-5-12-10-20(4,17(24)11-21)16(23)9-13(12)19(14,3)8-7-15(18)22/h10,13-14,16,21,23H,5-9,11H2,1-4H3/t13-,14+,16-,19+,20-/m1/s1
• InChI Key: RYIZOPQAEKTUAR-SENONWEKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 4
• 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	+	0.9899	98.99%
Caco-2	+	0.5842	58.42%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8611	86.11%
OATP2B1 inhibitior	-	0.8676	86.76%
OATP1B1 inhibitior	+	0.8838	88.38%
OATP1B3 inhibitior	+	0.8988	89.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5670	56.70%
BSEP inhibitior	+	0.6111	61.11%
P-glycoprotein inhibitior	-	0.6307	63.07%
P-glycoprotein substrate	-	0.7272	72.72%
CYP3A4 substrate	+	0.6134	61.34%
CYP2C9 substrate	-	0.8407	84.07%
CYP2D6 substrate	-	0.7921	79.21%
CYP3A4 inhibition	-	0.6935	69.35%
CYP2C9 inhibition	-	0.8881	88.81%
CYP2C19 inhibition	-	0.9202	92.02%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.8842	88.42%
CYP2C8 inhibition	-	0.7524	75.24%
CYP inhibitory promiscuity	-	0.9153	91.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6738	67.38%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9485	94.85%
Skin irritation	+	0.6210	62.10%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.6424	64.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4591	45.91%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7024	70.24%
skin sensitisation	-	0.8478	84.78%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7131	71.31%
Acute Oral Toxicity (c)	III	0.8564	85.64%
Estrogen receptor binding	+	0.7810	78.10%
Androgen receptor binding	+	0.6339	63.39%
Thyroid receptor binding	+	0.7702	77.02%
Glucocorticoid receptor binding	+	0.8793	87.93%
Aromatase binding	+	0.6538	65.38%
PPAR gamma	+	0.6416	64.16%
Honey bee toxicity	-	0.9068	90.68%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9821	98.21%

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	96.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.38%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.15%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.89%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.38%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.61%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.26%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	80.65%	95.93%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.04%	85.11%

Plants that contains it

• Euphorbia plumerioides

Cross-Links

• PubChem: 102056136
• LOTUS: LTS0092511
• wikiData: Q105247643