N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylacetamide

Details

• Internal ID: 162a5ceb-2c1a-40a8-964f-91e1e64fc5e7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylacetamide
• SMILES (Canonical): CC(=O)C1=CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C(=O)C)C)C
• SMILES (Isomeric): CC(=O)C1=CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C(=O)C)C)C
• InChI: InChI=1S/C26H37NO2/c1-16-19-7-8-22-24(5)11-9-20(17(2)28)23(24,4)13-14-26(22)15-25(19,26)12-10-21(16)27(6)18(3)29/h9,19,21-22H,1,7-8,10-15H2,2-6H3
• InChI Key: HALJBSNTDPUVQJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₇NO₂
• Molecular Weight: 395.60 g/mol
• Exact Mass: 395.282429423 g/mol
• Topological Polar Surface Area (TPSA): 37.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.6187	61.87%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.4272	42.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8632	86.32%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.6618	66.18%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.9662	96.62%
P-glycoprotein inhibitior	+	0.5923	59.23%
P-glycoprotein substrate	-	0.6398	63.98%
CYP3A4 substrate	+	0.6675	66.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.5052	50.52%
CYP2C9 inhibition	-	0.5056	50.56%
CYP2C19 inhibition	+	0.5659	56.59%
CYP2D6 inhibition	-	0.8813	88.13%
CYP1A2 inhibition	-	0.6035	60.35%
CYP2C8 inhibition	-	0.5753	57.53%
CYP inhibitory promiscuity	+	0.6895	68.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5068	50.68%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.6937	69.37%
Skin corrosion	-	0.8839	88.39%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4220	42.20%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7935	79.35%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7838	78.38%
Acute Oral Toxicity (c)	III	0.5449	54.49%
Estrogen receptor binding	+	0.7941	79.41%
Androgen receptor binding	+	0.7269	72.69%
Thyroid receptor binding	+	0.6584	65.84%
Glucocorticoid receptor binding	+	0.7558	75.58%
Aromatase binding	+	0.7277	72.77%
PPAR gamma	+	0.5766	57.66%
Honey bee toxicity	-	0.7780	77.80%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	96.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.63%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.03%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.32%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.56%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.50%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.19%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.12%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

Plants that contains it

• Buxus papillosa

Cross-Links

• PubChem: 14109889
• LOTUS: LTS0104594
• wikiData: Q104888574