[(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate

Details

• Internal ID: 059d292d-c621-460c-99ad-d60b77d58e46
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
• InChI: InChI=1S/C34H48N2O7/c1-6-36-17-32(18-42-31(39)20-10-8-9-11-24(20)35-19(3)37)13-12-27(41-5)34-22-14-21-25(40-4)16-33(43-7-2,28(22)29(21)38)23(30(34)36)15-26(32)34/h8-11,21-23,25-30,38H,6-7,12-18H2,1-5H3,(H,35,37)/t21-,22-,23+,25+,26-,27+,28-,29+,30-,32+,33+,34-/m1/s1
• InChI Key: YYJACUOBAIGNGR-ZDXWWQOMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈N₂O₇
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.34615187 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6807	68.07%
Caco-2	-	0.8167	81.67%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6220	62.20%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.8272	82.72%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9902	99.02%
P-glycoprotein inhibitior	+	0.7105	71.05%
P-glycoprotein substrate	+	0.7715	77.15%
CYP3A4 substrate	+	0.7371	73.71%
CYP2C9 substrate	+	0.5915	59.15%
CYP2D6 substrate	-	0.7824	78.24%
CYP3A4 inhibition	-	0.8204	82.04%
CYP2C9 inhibition	-	0.8056	80.56%
CYP2C19 inhibition	-	0.8250	82.50%
CYP2D6 inhibition	-	0.8878	88.78%
CYP1A2 inhibition	-	0.9120	91.20%
CYP2C8 inhibition	+	0.8089	80.89%
CYP inhibitory promiscuity	-	0.8084	80.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6572	65.72%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.8028	80.28%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8326	83.26%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6399	63.99%
skin sensitisation	-	0.8904	89.04%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6232	62.32%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	+	0.8331	83.31%
Androgen receptor binding	+	0.7677	76.77%
Thyroid receptor binding	+	0.5483	54.83%
Glucocorticoid receptor binding	+	0.6864	68.64%
Aromatase binding	+	0.7604	76.04%
PPAR gamma	+	0.7555	75.55%
Honey bee toxicity	-	0.7321	73.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9381	93.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.39%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.13%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.88%	90.17%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.27%	92.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.61%	97.14%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.25%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.58%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.04%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.84%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.49%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.55%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.49%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL5028	O14672	ADAM10	83.82%	97.50%
CHEMBL2535	P11166	Glucose transporter	83.79%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.73%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	83.60%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.59%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.51%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.54%	93.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.08%	92.62%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.69%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.01%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.00%	94.33%

Plants that contains it

• Aconitum talassicum

Cross-Links

• PubChem: 101677518
• LOTUS: LTS0214097
• wikiData: Q105368664