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

Details

• Internal ID: 232eae99-f62e-4742-b997-081acd044eb0
• 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-methylformamide
• SMILES (Canonical): CC(=O)C1=CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C=O)C)C
• SMILES (Isomeric): CC(=O)C1=CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C=O)C)C
• InChI: InChI=1S/C25H35NO2/c1-16-18-6-7-21-23(4)10-8-19(17(2)28)22(23,3)12-13-25(21)14-24(18,25)11-9-20(16)26(5)15-27/h8,15,18,20-21H,1,6-7,9-14H2,2-5H3
• InChI Key: PEGHGSZQFPWEFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₅NO₂
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.266779359 g/mol
• Topological Polar Surface Area (TPSA): 37.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	+	0.5723	57.23%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Plasma membrane	0.3672	36.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.6618	66.18%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.9579	95.79%
P-glycoprotein inhibitior	+	0.5869	58.69%
P-glycoprotein substrate	-	0.5881	58.81%
CYP3A4 substrate	+	0.6797	67.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.5304	53.04%
CYP2C9 inhibition	-	0.5588	55.88%
CYP2C19 inhibition	+	0.5196	51.96%
CYP2D6 inhibition	-	0.8673	86.73%
CYP1A2 inhibition	-	0.5977	59.77%
CYP2C8 inhibition	-	0.5595	55.95%
CYP inhibitory promiscuity	+	0.6654	66.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5121	51.21%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.9387	93.87%
Skin irritation	-	0.6705	67.05%
Skin corrosion	-	0.8757	87.57%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3981	39.81%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5709	57.09%
skin sensitisation	-	0.7737	77.37%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8227	82.27%
Acute Oral Toxicity (c)	III	0.5439	54.39%
Estrogen receptor binding	+	0.8124	81.24%
Androgen receptor binding	+	0.7284	72.84%
Thyroid receptor binding	+	0.7127	71.27%
Glucocorticoid receptor binding	+	0.8067	80.67%
Aromatase binding	+	0.7476	74.76%
PPAR gamma	+	0.6096	60.96%
Honey bee toxicity	-	0.8217	82.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9907	99.07%

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	95.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.10%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.22%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	89.15%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.22%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.71%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.03%	89.00%

Plants that contains it

• Buxus papillosa

Cross-Links

• PubChem: 163105493
• LOTUS: LTS0000300
• wikiData: Q105207101