[6-Benzamido-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate

Details

• Internal ID: 20a55912-f916-4003-8ddb-5d3cb0af6716
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [6-benzamido-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
• SMILES (Canonical): CC(C1C(CC2(C1(CC=C3C2CCC4C(=CCC(C4(C)CO)NC(=O)C5=CC=CC=C5)C3)C)C)OC(=O)C)N(C)C
• SMILES (Isomeric): CC(C1C(CC2(C1(CC=C3C2CCC4C(=CCC(C4(C)CO)NC(=O)C5=CC=CC=C5)C3)C)C)OC(=O)C)N(C)C
• InChI: InChI=1S/C35H50N2O4/c1-22(37(6)7)31-29(41-23(2)39)20-35(5)28-15-14-27-25(19-26(28)17-18-34(31,35)4)13-16-30(33(27,3)21-38)36-32(40)24-11-9-8-10-12-24/h8-13,17,22,27-31,38H,14-16,18-21H2,1-7H3,(H,36,40)
• InChI Key: RROQRPQYARHZAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀N₂O₄
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.37705808 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.77
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9454	94.54%
Caco-2	-	0.7619	76.19%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6871	68.71%
OATP2B1 inhibitior	-	0.7136	71.36%
OATP1B1 inhibitior	+	0.8576	85.76%
OATP1B3 inhibitior	+	0.9179	91.79%
MATE1 inhibitior	-	0.6778	67.78%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9832	98.32%
P-glycoprotein inhibitior	+	0.7704	77.04%
P-glycoprotein substrate	+	0.6619	66.19%
CYP3A4 substrate	+	0.6975	69.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7576	75.76%
CYP3A4 inhibition	-	0.6580	65.80%
CYP2C9 inhibition	-	0.7061	70.61%
CYP2C19 inhibition	-	0.7639	76.39%
CYP2D6 inhibition	-	0.8597	85.97%
CYP1A2 inhibition	-	0.8352	83.52%
CYP2C8 inhibition	+	0.5500	55.00%
CYP inhibitory promiscuity	-	0.6464	64.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6466	64.66%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9464	94.64%
Skin irritation	-	0.7489	74.89%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7584	75.84%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5006	50.06%
skin sensitisation	-	0.8566	85.66%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6218	62.18%
Acute Oral Toxicity (c)	III	0.6128	61.28%
Estrogen receptor binding	+	0.8025	80.25%
Androgen receptor binding	+	0.7391	73.91%
Thyroid receptor binding	+	0.5991	59.91%
Glucocorticoid receptor binding	+	0.8231	82.31%
Aromatase binding	+	0.7575	75.75%
PPAR gamma	+	0.7604	76.04%
Honey bee toxicity	-	0.7434	74.34%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9898	98.98%

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	98.95%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.22%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.55%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.18%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.59%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.56%	95.56%
CHEMBL5028	O14672	ADAM10	88.20%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.65%	94.23%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.98%	91.65%
CHEMBL340	P08684	Cytochrome P450 3A4	85.80%	91.19%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.44%	89.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.73%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.44%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.88%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.39%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.81%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.27%	100.00%

Plants that contains it

• Buxus balearica

Cross-Links

• PubChem: 85083315
• LOTUS: LTS0041486
• wikiData: Q105244273