[(5R,6S,8R,13S,17R)-8-acetyloxy-11-formyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Details

• Internal ID: 0d449cf5-c6da-4585-9e80-48fa7b81ba54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: [(5R,6S,8R,13S,17R)-8-acetyloxy-11-formyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• InChI: InChI=1S/C33H43NO11/c1-17(36)45-33-21-19(13-31(39,28(43-5)26(33)37)27(21)44-29(38)18-9-7-6-8-10-18)32-20(41-3)11-12-30(15-40-2)14-34(16-35)25(32)22(33)23(42-4)24(30)32/h6-10,16,19-28,37,39H,11-15H2,1-5H3/t19?,20?,21?,22?,23?,24-,25?,26?,27?,28+,30+,31-,32?,33-/m1/s1
• InChI Key: ZPCBLJIREWOBMS-HYWQDQHISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₃NO₁₁
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.28361119 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 11
• 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	-	0.5576	55.76%
Caco-2	-	0.8013	80.13%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4373	43.73%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8349	83.49%
BSEP inhibitior	+	0.9331	93.31%
P-glycoprotein inhibitior	+	0.7046	70.46%
P-glycoprotein substrate	+	0.6763	67.63%
CYP3A4 substrate	+	0.7254	72.54%
CYP2C9 substrate	-	0.7968	79.68%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	-	0.7780	77.80%
CYP2C9 inhibition	-	0.8568	85.68%
CYP2C19 inhibition	-	0.8447	84.47%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.8196	81.96%
CYP inhibitory promiscuity	-	0.9315	93.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5841	58.41%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9202	92.02%
Skin irritation	-	0.7743	77.43%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.6024	60.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.3834	38.34%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6183	61.83%
skin sensitisation	-	0.8854	88.54%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8350	83.50%
Acute Oral Toxicity (c)	I	0.5451	54.51%
Estrogen receptor binding	+	0.8268	82.68%
Androgen receptor binding	+	0.6973	69.73%
Thyroid receptor binding	+	0.5607	56.07%
Glucocorticoid receptor binding	-	0.5976	59.76%
Aromatase binding	+	0.6846	68.46%
PPAR gamma	+	0.7492	74.92%
Honey bee toxicity	-	0.7598	75.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.7715	77.15%

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	98.77%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.40%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.03%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.04%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.01%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	93.43%	91.49%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.87%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL5028	O14672	ADAM10	89.36%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.23%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.16%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.52%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.04%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.69%	94.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.40%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	84.95%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.90%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.89%	93.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	82.68%	96.47%
CHEMBL204	P00734	Thrombin	81.31%	96.01%
CHEMBL4208	P20618	Proteasome component C5	80.45%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.36%	98.75%

Plants that contains it

• Aconitum carmichaelii

Cross-Links

• PubChem: 5317220
• NPASS: NPC242433