(3S)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

Details

• Internal ID: a778c377-7b34-4be7-aca7-9c08029ef66a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
• IUPAC Name: (3S)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
• InChI: InChI=1S/C26H40O3/c1-16(15-22(28)29)17-9-13-26(6)19-7-8-20-23(2,3)21(27)11-12-24(20,4)18(19)10-14-25(17,26)5/h7,16-18,20H,8-15H2,1-6H3,(H,28,29)/t16-,17-,18-,20-,24+,25-,26+/m0/s1
• InChI Key: MOYFRUOSASPJJM-GYHWKXNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₃
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.29774513 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.6165	61.65%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8216	82.16%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.8733	87.33%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8894	88.94%
P-glycoprotein inhibitior	-	0.5969	59.69%
P-glycoprotein substrate	-	0.7003	70.03%
CYP3A4 substrate	+	0.5980	59.80%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8526	85.26%
CYP2C9 inhibition	-	0.9232	92.32%
CYP2C19 inhibition	-	0.9366	93.66%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	-	0.9685	96.85%
CYP2C8 inhibition	-	0.6976	69.76%
CYP inhibitory promiscuity	-	0.9083	90.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6195	61.95%
Eye corrosion	-	0.9957	99.57%
Eye irritation	-	0.9553	95.53%
Skin irritation	+	0.6932	69.32%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5097	50.97%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.5401	54.01%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7402	74.02%
Acute Oral Toxicity (c)	III	0.6364	63.64%
Estrogen receptor binding	+	0.7556	75.56%
Androgen receptor binding	+	0.7369	73.69%
Thyroid receptor binding	+	0.7550	75.50%
Glucocorticoid receptor binding	+	0.8709	87.09%
Aromatase binding	+	0.6289	62.89%
PPAR gamma	+	0.6102	61.02%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9963	99.63%

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	97.43%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.77%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.48%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.90%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.21%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.37%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.77%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.70%	97.25%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 162886958
• LOTUS: LTS0081087
• wikiData: Q105169256