[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: e1a3459b-c9e8-497b-b139-9ffafe81a7bd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CCC(CCC(C)C1CCC2=C3CCC4CC(CCC4(C3CCC12C)C)OC(=O)C)C(C)C
• SMILES (Isomeric): CCC(CCC(C)C1CCC2=C3CCC4CC(CCC4(C3CCC12C)C)OC(=O)C)C(C)C
• InChI: InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h20-21,23-25,27,29H,8-19H2,1-7H3
• InChI Key: OBDWLCLHGLNWSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.40
• Atomic LogP (AlogP): 8.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

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	-	0.5539	55.39%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5662	56.62%
OATP2B1 inhibitior	-	0.5776	57.76%
OATP1B1 inhibitior	+	0.8503	85.03%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9090	90.90%
P-glycoprotein inhibitior	+	0.7322	73.22%
P-glycoprotein substrate	-	0.6022	60.22%
CYP3A4 substrate	+	0.6973	69.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.8703	87.03%
CYP2C19 inhibition	+	0.7387	73.87%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.9248	92.48%
CYP2C8 inhibition	-	0.7029	70.29%
CYP inhibitory promiscuity	-	0.5066	50.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4961	49.61%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8813	88.13%
Skin irritation	-	0.5214	52.14%
Skin corrosion	-	0.9823	98.23%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6419	64.19%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5593	55.93%
skin sensitisation	+	0.5849	58.49%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7250	72.50%
Acute Oral Toxicity (c)	III	0.8186	81.86%
Estrogen receptor binding	+	0.7601	76.01%
Androgen receptor binding	+	0.7289	72.89%
Thyroid receptor binding	-	0.5414	54.14%
Glucocorticoid receptor binding	+	0.7939	79.39%
Aromatase binding	+	0.5612	56.12%
PPAR gamma	+	0.5788	57.88%
Honey bee toxicity	-	0.7636	76.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.27%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.98%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.02%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.91%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.89%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.04%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	86.80%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.36%	89.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.26%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.82%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.92%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.80%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.19%	94.23%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.07%	89.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.29%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.55%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.88%	96.77%

Plants that contains it

• Cajanus cajan
• Dioscorea polystachya

Cross-Links

• PubChem: 5010322
• LOTUS: LTS0145781
• wikiData: Q105188969