[(3S,5R,8R,9R,10R,13S,14R,17S)-17-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: d735450a-8792-47c3-b718-0879ee0c713c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(3S,5R,8R,9R,10R,13S,14R,17S)-17-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChI: InChI=1S/C24H40O3/c1-15(25)27-20-11-12-22(4)18(21(20,2)3)10-14-24(6)19(22)8-7-16-17(26)9-13-23(16,24)5/h16-20,26H,7-14H2,1-6H3/t16-,17+,18+,19-,20+,22+,23-,24-/m1/s1
• InChI Key: ZGNOIQYKSQVEAL-BELMHZASSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₃
• Molecular Weight: 376.60 g/mol
• Exact Mass: 376.29774513 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.4900	49.00%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8412	84.12%
OATP2B1 inhibitior	-	0.8643	86.43%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.6400	64.00%
P-glycoprotein inhibitior	-	0.6672	66.72%
P-glycoprotein substrate	-	0.9039	90.39%
CYP3A4 substrate	+	0.7082	70.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8315	83.15%
CYP3A4 inhibition	-	0.8830	88.30%
CYP2C9 inhibition	-	0.6492	64.92%
CYP2C19 inhibition	-	0.8045	80.45%
CYP2D6 inhibition	-	0.9742	97.42%
CYP1A2 inhibition	-	0.8665	86.65%
CYP2C8 inhibition	-	0.7562	75.62%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9041	90.41%
Skin irritation	+	0.7047	70.47%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6350	63.50%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.8781	87.81%
skin sensitisation	-	0.6664	66.64%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6263	62.63%
Acute Oral Toxicity (c)	III	0.5813	58.13%
Estrogen receptor binding	+	0.8493	84.93%
Androgen receptor binding	+	0.7006	70.06%
Thyroid receptor binding	+	0.6642	66.42%
Glucocorticoid receptor binding	+	0.7864	78.64%
Aromatase binding	+	0.8260	82.60%
PPAR gamma	+	0.5843	58.43%
Honey bee toxicity	-	0.6402	64.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9867	98.67%

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	95.76%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.21%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	88.03%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.75%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.22%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.64%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.86%	95.89%
CHEMBL204	P00734	Thrombin	80.80%	96.01%

Plants that contains it

• Ficus pumila

Cross-Links

• PubChem: 10785787
• LOTUS: LTS0022196
• wikiData: Q105375340