N-[15-[1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide

Details

• Internal ID: a9b22573-12d9-434d-b691-dd7384a19eec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: N-[15-[1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide
• InChI: InChI=1S/C33H48N2O2/c1-21(35(6)7)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(31(25,2)3)34-30(37)22-11-9-8-10-12-22/h8-13,17,21,25-29,36H,14-16,18-20H2,1-7H3,(H,34,37)
• InChI Key: YTVHPUYAJHHDPL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₈N₂O₂
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.37157878 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.6391	63.91%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6301	63.01%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8802	88.02%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.8546	85.46%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9668	96.68%
P-glycoprotein inhibitior	+	0.7153	71.53%
P-glycoprotein substrate	+	0.5899	58.99%
CYP3A4 substrate	+	0.6677	66.77%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.6628	66.28%
CYP3A4 inhibition	+	0.5646	56.46%
CYP2C9 inhibition	-	0.5824	58.24%
CYP2C19 inhibition	-	0.5858	58.58%
CYP2D6 inhibition	-	0.7715	77.15%
CYP1A2 inhibition	-	0.6767	67.67%
CYP2C8 inhibition	-	0.6005	60.05%
CYP inhibitory promiscuity	-	0.5466	54.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5503	55.03%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9600	96.00%
Skin irritation	-	0.7300	73.00%
Skin corrosion	-	0.8919	89.19%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8850	88.50%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5566	55.66%
skin sensitisation	-	0.8349	83.49%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6047	60.47%
Acute Oral Toxicity (c)	III	0.5311	53.11%
Estrogen receptor binding	+	0.8058	80.58%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	+	0.6232	62.32%
Glucocorticoid receptor binding	+	0.7971	79.71%
Aromatase binding	+	0.7856	78.56%
PPAR gamma	+	0.7311	73.11%
Honey bee toxicity	-	0.7934	79.34%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9755	97.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.94%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	98.83%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL5028	O14672	ADAM10	87.67%	97.50%
CHEMBL2581	P07339	Cathepsin D	87.38%	98.95%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	86.55%	89.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.73%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.73%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.10%	91.19%
CHEMBL268	P43235	Cathepsin K	84.05%	96.85%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.75%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.85%	97.14%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 85110337
• LOTUS: LTS0202872
• wikiData: Q104888948