1-[7,7,12,16-Tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone

Details

• Internal ID: d059bcee-3966-42ed-9c40-30471836bd3d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
• SMILES (Canonical): CC(=O)C1=CCC2(C1(CC=C3C2CCC4C(=CCC(C4(C)C)NC)C3)C)C
• SMILES (Isomeric): CC(=O)C1=CCC2(C1(CC=C3C2CCC4C(=CCC(C4(C)C)NC)C3)C)C
• InChI: InChI=1S/C25H37NO/c1-16(27)19-12-14-25(5)21-9-8-20-17(7-10-22(26-6)23(20,2)3)15-18(21)11-13-24(19,25)4/h7,11-12,20-22,26H,8-10,13-15H2,1-6H3
• InChI Key: ZISLXYPNMCQAMV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₇NO
• Molecular Weight: 367.60 g/mol
• Exact Mass: 367.287514804 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7479	74.79%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5143	51.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8886	88.86%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9038	90.38%
P-glycoprotein inhibitior	+	0.6055	60.55%
P-glycoprotein substrate	-	0.5957	59.57%
CYP3A4 substrate	+	0.6195	61.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7982	79.82%
CYP3A4 inhibition	-	0.9231	92.31%
CYP2C9 inhibition	-	0.5976	59.76%
CYP2C19 inhibition	-	0.5810	58.10%
CYP2D6 inhibition	-	0.8352	83.52%
CYP1A2 inhibition	-	0.7581	75.81%
CYP2C8 inhibition	-	0.6109	61.09%
CYP inhibitory promiscuity	+	0.7396	73.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5910	59.10%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9686	96.86%
Skin irritation	-	0.6392	63.92%
Skin corrosion	-	0.8776	87.76%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8846	88.46%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6804	68.04%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6911	69.11%
Acute Oral Toxicity (c)	III	0.6009	60.09%
Estrogen receptor binding	+	0.7424	74.24%
Androgen receptor binding	+	0.6214	62.14%
Thyroid receptor binding	+	0.7950	79.50%
Glucocorticoid receptor binding	+	0.5964	59.64%
Aromatase binding	+	0.7315	73.15%
PPAR gamma	+	0.5989	59.89%
Honey bee toxicity	-	0.7917	79.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9845	98.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.84%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.39%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.67%	93.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.15%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%
CHEMBL5028	O14672	ADAM10	80.19%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 85170697
• LOTUS: LTS0020150
• wikiData: Q104888551