N,7,7,12,16-pentamethyl-15-[1-(propan-2-ylideneamino)ethyl]tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dien-6-amine

Details

• Internal ID: 19b27280-a931-467f-91dc-1bb0cc92711e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: N,7,7,12,16-pentamethyl-15-[1-(propan-2-ylideneamino)ethyl]tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dien-6-amine
• SMILES (Canonical): CC(C1CCC2(C1(CCC3=CC4=CCC(C(C4CCC32)(C)C)NC)C)C)N=C(C)C
• SMILES (Isomeric): CC(C1CCC2(C1(CCC3=CC4=CCC(C(C4CCC32)(C)C)NC)C)C)N=C(C)C
• InChI: InChI=1S/C28H46N2/c1-18(2)30-19(3)22-14-16-28(7)24-11-10-23-20(9-12-25(29-8)26(23,4)5)17-21(24)13-15-27(22,28)6/h9,17,19,22-25,29H,10-16H2,1-8H3
• InChI Key: OGGMJUADVUDJGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆N₂
• Molecular Weight: 410.70 g/mol
• Exact Mass: 410.366099476 g/mol
• Topological Polar Surface Area (TPSA): 24.40 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.97
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	+	0.5828	58.28%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6208	62.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8387	83.87%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.7571	75.71%
P-glycoprotein inhibitior	-	0.4414	44.14%
P-glycoprotein substrate	+	0.5591	55.91%
CYP3A4 substrate	+	0.6588	65.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6981	69.81%
CYP3A4 inhibition	-	0.8753	87.53%
CYP2C9 inhibition	-	0.7625	76.25%
CYP2C19 inhibition	-	0.7041	70.41%
CYP2D6 inhibition	-	0.8603	86.03%
CYP1A2 inhibition	-	0.8128	81.28%
CYP2C8 inhibition	+	0.5811	58.11%
CYP inhibitory promiscuity	+	0.7047	70.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6050	60.50%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.9730	97.30%
Skin irritation	-	0.6703	67.03%
Skin corrosion	-	0.7797	77.97%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7724	77.24%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5682	56.82%
skin sensitisation	-	0.6569	65.69%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5694	56.94%
Acute Oral Toxicity (c)	III	0.6137	61.37%
Estrogen receptor binding	+	0.8249	82.49%
Androgen receptor binding	+	0.7039	70.39%
Thyroid receptor binding	+	0.7793	77.93%
Glucocorticoid receptor binding	+	0.7768	77.68%
Aromatase binding	+	0.6461	64.61%
PPAR gamma	+	0.6426	64.26%
Honey bee toxicity	-	0.6851	68.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	98.56%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.45%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.80%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL268	P43235	Cathepsin K	86.92%	96.85%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.79%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.68%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.46%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.21%	97.79%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 162873388
• LOTUS: LTS0150250
• wikiData: Q105191589