Methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate

Details

• Internal ID: 2d99a018-e269-4778-9e92-172dab20a074
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
• SMILES (Canonical): CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C
• SMILES (Isomeric): CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C
• InChI: InChI=1S/C25H39NO6/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/h13,15,17,19-20,22,28H,7-12,14H2,1-6H3
• InChI Key: COOVABWZUIWIFI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₉NO₆
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27773796 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9330	93.30%
Caco-2	+	0.5250	52.50%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7570	75.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8662	86.62%
OATP1B3 inhibitior	+	0.9070	90.70%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9329	93.29%
P-glycoprotein inhibitior	+	0.6519	65.19%
P-glycoprotein substrate	-	0.5594	55.94%
CYP3A4 substrate	+	0.7482	74.82%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8266	82.66%
CYP3A4 inhibition	-	0.7585	75.85%
CYP2C9 inhibition	-	0.8168	81.68%
CYP2C19 inhibition	-	0.8855	88.55%
CYP2D6 inhibition	-	0.8770	87.70%
CYP1A2 inhibition	-	0.8704	87.04%
CYP2C8 inhibition	-	0.7099	70.99%
CYP inhibitory promiscuity	-	0.9531	95.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5373	53.73%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9349	93.49%
Skin irritation	-	0.7115	71.15%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4352	43.52%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.7214	72.14%
skin sensitisation	-	0.8057	80.57%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8669	86.69%
Acute Oral Toxicity (c)	III	0.6952	69.52%
Estrogen receptor binding	+	0.7264	72.64%
Androgen receptor binding	+	0.7455	74.55%
Thyroid receptor binding	+	0.5826	58.26%
Glucocorticoid receptor binding	+	0.7871	78.71%
Aromatase binding	+	0.5717	57.17%
PPAR gamma	-	0.5928	59.28%
Honey bee toxicity	-	0.7309	73.09%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5651	56.51%
Fish aquatic toxicity	+	0.9411	94.11%

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	97.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.33%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	93.10%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.31%	90.08%
CHEMBL5028	O14672	ADAM10	89.14%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	88.34%	95.93%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.93%	97.33%
CHEMBL2664	P23526	Adenosylhomocysteinase	86.86%	86.67%
CHEMBL261	P00915	Carbonic anhydrase I	86.70%	96.76%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	85.23%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.78%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.24%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.18%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.39%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.99%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.81%	98.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.44%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

Plants that contains it

• Erythrophleum coumingo
• Erythrophleum suaveolens

Cross-Links

• PubChem: 73656827
• LOTUS: LTS0260514
• wikiData: Q104967190