(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

Details

• Internal ID: 8d5d5915-8c68-4e5a-a975-ec80854c8af7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(=O)C4)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CCC(=O)C4)C)C)C(C)C
• InChI: InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3/t19-,20-,23-,24+,25+,27+,28+,29-/m1/s1
• InChI Key: REJPMTZFOIEIOY-AOSYPBHNSA-N
• Popularity: 0 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): 34.10 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.41
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.5466	54.66%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6567	65.67%
OATP2B1 inhibitior	-	0.7337	73.37%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9849	98.49%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.9025	90.25%
P-glycoprotein inhibitior	+	0.8044	80.44%
P-glycoprotein substrate	-	0.5388	53.88%
CYP3A4 substrate	+	0.7145	71.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8416	84.16%
CYP2C9 inhibition	-	0.8675	86.75%
CYP2C19 inhibition	-	0.5851	58.51%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	-	0.9149	91.49%
CYP2C8 inhibition	-	0.6711	67.11%
CYP inhibitory promiscuity	-	0.5050	50.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5356	53.56%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9417	94.17%
Skin irritation	+	0.5077	50.77%
Skin corrosion	-	0.9669	96.69%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5801	58.01%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5637	56.37%
skin sensitisation	+	0.6737	67.37%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8531	85.31%
Acute Oral Toxicity (c)	III	0.7670	76.70%
Estrogen receptor binding	+	0.8445	84.45%
Androgen receptor binding	+	0.8408	84.08%
Thyroid receptor binding	+	0.5809	58.09%
Glucocorticoid receptor binding	+	0.7931	79.31%
Aromatase binding	+	0.5839	58.39%
PPAR gamma	+	0.6680	66.80%
Honey bee toxicity	-	0.7745	77.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	99.63%	89.76%
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.73%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	94.62%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.40%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.19%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.84%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.61%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.49%	93.99%
CHEMBL1871	P10275	Androgen Receptor	86.43%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	85.31%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.89%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.40%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.10%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	83.38%	90.17%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.25%	94.78%

Plants that contains it

• Alnus cordata
• Aloe deltoideodonta
• Bauhinia purpurea
• Crinum latifolium
• Hemionitis aschenborniana
• Leitneria floridana
• Thermopsis mollis

Cross-Links

• PubChem: 10717344
• NPASS: NPC12978
• LOTUS: LTS0240560
• wikiData: Q105234916