[7-[2-[2-(Dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate

Details

• Internal ID: 180df47c-5914-430e-9531-d7dff15fe237
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
• SMILES (Canonical): CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C
• SMILES (Isomeric): CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)OC(=O)CC(C)(C)O)C
• InChI: InChI=1S/C29H47NO6/c1-18-19(15-24(32)35-14-13-30(7)8)9-10-20-26(18)21(31)16-22-28(4,5)23(11-12-29(20,22)6)36-25(33)17-27(2,3)34/h15,18,20,22-23,26,34H,9-14,16-17H2,1-8H3
• InChI Key: LSUIBLFFCBWTAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₇NO₆
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.34033822 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9336	93.36%
Caco-2	-	0.6598	65.98%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7131	71.31%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8174	81.74%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9246	92.46%
P-glycoprotein inhibitior	+	0.7035	70.35%
P-glycoprotein substrate	-	0.5931	59.31%
CYP3A4 substrate	+	0.7540	75.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8519	85.19%
CYP3A4 inhibition	-	0.7091	70.91%
CYP2C9 inhibition	-	0.8947	89.47%
CYP2C19 inhibition	-	0.9194	91.94%
CYP2D6 inhibition	-	0.8418	84.18%
CYP1A2 inhibition	-	0.8890	88.90%
CYP2C8 inhibition	-	0.5913	59.13%
CYP inhibitory promiscuity	-	0.9614	96.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5351	53.51%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9210	92.10%
Skin irritation	-	0.7075	70.75%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4591	45.91%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.7795	77.95%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8982	89.82%
Acute Oral Toxicity (c)	III	0.7120	71.20%
Estrogen receptor binding	+	0.7695	76.95%
Androgen receptor binding	+	0.7397	73.97%
Thyroid receptor binding	+	0.5867	58.67%
Glucocorticoid receptor binding	+	0.8361	83.61%
Aromatase binding	+	0.6937	69.37%
PPAR gamma	+	0.5880	58.80%
Honey bee toxicity	-	0.7588	75.88%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5249	52.49%
Fish aquatic toxicity	+	0.9191	91.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.59%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.81%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.02%	90.08%
CHEMBL2581	P07339	Cathepsin D	94.24%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	92.38%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.86%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.91%	89.00%
CHEMBL5028	O14672	ADAM10	87.18%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.84%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.31%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.24%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.68%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.94%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	83.84%	98.03%
CHEMBL226	P30542	Adenosine A1 receptor	83.62%	95.93%
CHEMBL1902	P62942	FK506-binding protein 1A	82.88%	97.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.95%	96.90%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.53%	86.67%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.47%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.25%	95.89%
CHEMBL233	P35372	Mu opioid receptor	81.10%	97.93%
CHEMBL4040	P28482	MAP kinase ERK2	80.92%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	80.57%	91.19%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.47%	92.95%
CHEMBL228	P31645	Serotonin transporter	80.15%	95.51%

Plants that contains it

• Erythrophleum coumingo

Cross-Links

• PubChem: 90743
• LOTUS: LTS0245483
• wikiData: Q105156764