[4,10,13,14-Tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 3a36cbae-985d-445e-b13a-0b7eb8d0b388
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
• IUPAC Name: [4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC1C2CCC3=C(C2(CCC1OC(=O)C)C)CCC4(C3(CCC4C(C)CCCC(C)C)C)C
• SMILES (Isomeric): CC1C2CCC3=C(C2(CCC1OC(=O)C)C)CCC4(C3(CCC4C(C)CCCC(C)C)C)C
• InChI: InChI=1S/C31H52O2/c1-20(2)10-9-11-21(3)24-14-18-31(8)27-13-12-25-22(4)28(33-23(5)32)16-17-29(25,6)26(27)15-19-30(24,31)7/h20-22,24-25,28H,9-19H2,1-8H3
• InChI Key: FLHGTAYSFARGOA-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: 9.50
• Atomic LogP (AlogP): 8.74
• 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	+	0.5429	54.29%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	0.7131	71.31%
OATP1B1 inhibitior	+	0.8522	85.22%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8529	85.29%
P-glycoprotein inhibitior	+	0.6576	65.76%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6895	68.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8659	86.59%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	+	0.6666	66.66%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9277	92.77%
CYP2C8 inhibition	-	0.5628	56.28%
CYP inhibitory promiscuity	-	0.6517	65.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4964	49.64%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8897	88.97%
Skin irritation	+	0.5372	53.72%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6420	64.20%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5785	57.85%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6801	68.01%
Acute Oral Toxicity (c)	III	0.8629	86.29%
Estrogen receptor binding	+	0.7667	76.67%
Androgen receptor binding	+	0.7915	79.15%
Thyroid receptor binding	+	0.6632	66.32%
Glucocorticoid receptor binding	+	0.7784	77.84%
Aromatase binding	+	0.6389	63.89%
PPAR gamma	+	0.5540	55.40%
Honey bee toxicity	-	0.7942	79.42%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9970	99.70%

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	98.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.52%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.53%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.33%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.30%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.14%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.73%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	84.48%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.40%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.27%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.27%	95.71%
CHEMBL236	P41143	Delta opioid receptor	82.96%	99.35%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.34%	100.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.97%	92.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.69%	99.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.44%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.98%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.81%	98.33%
CHEMBL5028	O14672	ADAM10	80.46%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.40%	95.50%

Plants that contains it

• Dracaena cinnabari

Cross-Links

• PubChem: 86183575
• LOTUS: LTS0036549
• wikiData: Q104997097