(4aR,4bS,7S,10aR)-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one

Details

• Internal ID: c9c278f5-d308-4377-b417-c35c3f47b0e7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (4aR,4bS,7S,10aR)-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
• InChI: InChI=1S/C20H30O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h5,14-15,21H,6-12H2,1-4H3/t14-,15-,19-,20+/m0/s1
• InChI Key: QYOWXSWECPPIOT-HZVDNRATSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7864	78.64%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8875	88.75%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6436	64.36%
BSEP inhibitior	-	0.5109	51.09%
P-glycoprotein inhibitior	-	0.5229	52.29%
P-glycoprotein substrate	-	0.7765	77.65%
CYP3A4 substrate	+	0.5798	57.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.7121	71.21%
CYP2C9 inhibition	-	0.8038	80.38%
CYP2C19 inhibition	-	0.8222	82.22%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.8675	86.75%
CYP2C8 inhibition	-	0.8023	80.23%
CYP inhibitory promiscuity	-	0.8289	82.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6448	64.48%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9255	92.55%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.7024	70.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6941	69.41%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6824	68.24%
skin sensitisation	-	0.7382	73.82%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6334	63.34%
Acute Oral Toxicity (c)	III	0.8224	82.24%
Estrogen receptor binding	+	0.7813	78.13%
Androgen receptor binding	+	0.5835	58.35%
Thyroid receptor binding	+	0.8000	80.00%
Glucocorticoid receptor binding	+	0.8687	86.87%
Aromatase binding	+	0.5724	57.24%
PPAR gamma	+	0.6362	63.62%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.68%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.08%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.86%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.39%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	83.23%	90.17%
CHEMBL2581	P07339	Cathepsin D	82.68%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.21%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.96%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.51%	90.71%

Plants that contains it

• Agathis australis

Cross-Links

• PubChem: 12305166
• LOTUS: LTS0129944
• wikiData: Q105230302