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

Details

• Internal ID: 44e015e8-6008-42ab-96b5-c5eb6317455d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: [(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R,5R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChI: InChI=1S/C29H46O2/c1-7-19(2)8-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-20,23-27H,7,11-18H2,1-6H3/b9-8-/t19-,20-,23+,24-,25-,26-,27-,28+,29-/m1/s1
• InChI Key: WCDVLDYKHQSQHS-FCFDOHBISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₂
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.349780706 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5078	50.78%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4829	48.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9041	90.41%
OATP1B3 inhibitior	+	0.9682	96.82%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9689	96.89%
P-glycoprotein inhibitior	+	0.7855	78.55%
P-glycoprotein substrate	-	0.6136	61.36%
CYP3A4 substrate	+	0.7259	72.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.7811	78.11%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	+	0.7246	72.46%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.9062	90.62%
CYP2C8 inhibition	+	0.5281	52.81%
CYP inhibitory promiscuity	-	0.5401	54.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4738	47.38%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9578	95.78%
Skin irritation	+	0.5213	52.13%
Skin corrosion	-	0.9816	98.16%
Ames mutagenesis	-	0.8144	81.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.8033	80.33%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6215	62.15%
skin sensitisation	+	0.4938	49.38%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8226	82.26%
Acute Oral Toxicity (c)	III	0.8239	82.39%
Estrogen receptor binding	+	0.8654	86.54%
Androgen receptor binding	+	0.6735	67.35%
Thyroid receptor binding	-	0.5174	51.74%
Glucocorticoid receptor binding	+	0.7009	70.09%
Aromatase binding	-	0.5499	54.99%
PPAR gamma	+	0.6000	60.00%
Honey bee toxicity	-	0.7179	71.79%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.9973	99.73%

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	99.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.89%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.63%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.40%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.31%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.53%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.21%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.06%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.04%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	85.02%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.51%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.76%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL5028	O14672	ADAM10	81.92%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	81.92%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL202	P00374	Dihydrofolate reductase	81.66%	89.92%
CHEMBL340	P08684	Cytochrome P450 3A4	81.64%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.63%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.26%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.17%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162882031
• LOTUS: LTS0116639
• wikiData: Q105301322