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

Details

• Internal ID: 7ff9f3e4-11ef-4370-9372-1d6dce82be19
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
• IUPAC Name: [4,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1OC(=O)C)C)C)C(C)CCCC(C)C
• SMILES (Isomeric): CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1OC(=O)C)C)C)C(C)CCCC(C)C
• InChI: InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)24-13-14-26-23-11-12-25-21(4)28(32-22(5)31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-21,24-25,27-28H,8-18H2,1-7H3
• InChI Key: NFDUZPFONWXJCK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.00
• Atomic LogP (AlogP): 8.35
• 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	+	0.5068	50.68%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	0.7155	71.55%
OATP1B1 inhibitior	+	0.8818	88.18%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8643	86.43%
P-glycoprotein inhibitior	+	0.7489	74.89%
P-glycoprotein substrate	-	0.5645	56.45%
CYP3A4 substrate	+	0.7014	70.14%
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	-	0.7105	71.05%
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	-	0.8986	89.86%
Skin irritation	+	0.5372	53.72%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3783	37.83%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5580	55.80%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8309	83.09%
Acute Oral Toxicity (c)	III	0.8629	86.29%
Estrogen receptor binding	+	0.7547	75.47%
Androgen receptor binding	+	0.7614	76.14%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7830	78.30%
Aromatase binding	+	0.5412	54.12%
PPAR gamma	+	0.5418	54.18%
Honey bee toxicity	-	0.8216	82.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6055	60.55%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.93%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.24%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.56%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	88.92%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.81%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.20%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.71%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.65%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.20%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.66%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	84.84%	97.79%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.80%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.11%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.41%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	82.36%	91.19%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.17%	92.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.00%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.72%	92.62%
CHEMBL5028	O14672	ADAM10	80.26%	97.50%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 523646
• LOTUS: LTS0185135
• wikiData: Q105178403