methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-2-hydroxy-1,4a,8-trimethyl-9-oxo-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthrene-1-carboxylate

Details

• Internal ID: 2ecec9e4-10ab-44b9-b7d4-4ac6ead7eea0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
• IUPAC Name: methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-2-hydroxy-1,4a,8-trimethyl-9-oxo-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthrene-1-carboxylate
• SMILES (Canonical): CC1C(CCC2C1C(=O)CC3C2(CCC(C3(C)C(=O)OC)O)C)CC(=O)OCCN(C)C
• SMILES (Isomeric): CC1C(CCC2C1C(=O)CC3C2(CCC(C3(C)C(=O)OC)O)C)CC(=O)OCCN(C)C
• InChI: InChI=1S/C25H41NO6/c1-15-16(13-21(29)32-12-11-26(4)5)7-8-17-22(15)18(27)14-19-24(17,2)10-9-20(28)25(19,3)23(30)31-6/h15-17,19-20,22,28H,7-14H2,1-6H3
• InChI Key: PGXVHINAGNBIAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₆
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.29338803 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8841	88.41%
Caco-2	+	0.5199	51.99%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6793	67.93%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8345	83.45%
OATP1B3 inhibitior	+	0.8996	89.96%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8249	82.49%
P-glycoprotein inhibitior	+	0.5948	59.48%
P-glycoprotein substrate	+	0.5627	56.27%
CYP3A4 substrate	+	0.7482	74.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6861	68.61%
CYP3A4 inhibition	-	0.5137	51.37%
CYP2C9 inhibition	-	0.8381	83.81%
CYP2C19 inhibition	-	0.8872	88.72%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	-	0.8891	88.91%
CYP2C8 inhibition	-	0.6583	65.83%
CYP inhibitory promiscuity	-	0.9700	97.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6186	61.86%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9336	93.36%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3923	39.23%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.7158	71.58%
skin sensitisation	-	0.8415	84.15%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6644	66.44%
Acute Oral Toxicity (c)	III	0.6854	68.54%
Estrogen receptor binding	+	0.6566	65.66%
Androgen receptor binding	+	0.7150	71.50%
Thyroid receptor binding	+	0.5446	54.46%
Glucocorticoid receptor binding	+	0.6952	69.52%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6301	63.01%
Honey bee toxicity	-	0.7222	72.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5051	50.51%
Fish aquatic toxicity	+	0.8343	83.43%

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	98.43%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.60%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	92.83%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.49%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.36%	90.08%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.34%	97.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.05%	94.50%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.74%	97.79%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.43%	85.31%
CHEMBL5028	O14672	ADAM10	86.67%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.53%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.09%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.95%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.95%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.31%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%
CHEMBL1871	P10275	Androgen Receptor	81.65%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.05%	86.33%
CHEMBL233	P35372	Mu opioid receptor	80.85%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.81%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.78%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.51%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.19%	92.50%

Plants that contains it

• Cenchrus americanus

Cross-Links

• PubChem: 162845868
• LOTUS: LTS0267530
• wikiData: Q105208777