[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-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

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	fed1a910-2ce1-4ce2-ae4f-b9d6c210b838
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name	[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-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
SMILES (Canonical)	CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC
SMILES (Isomeric)	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC
InChI	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1
InChI Key	PHASMOUKYDUAOZ-KEKFPNDMSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₄₇NO₁₀
Molecular Weight	629.70 g/mol
Exact Mass	629.31999670 g/mol
Topological Polar Surface Area (TPSA)	133.00 Å²
XlogP	1.30
Atomic LogP (AlogP)	1.68
H-Bond Acceptor	11
H-Bond Donor	2
Rotatable Bonds	9

Synonyms

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3175-95-9

AKOS037514911

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5701	57.01%
Caco-2	-	0.7941	79.41%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4630	46.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9220	92.20%
OCT2 inhibitior	-	0.7099	70.99%
BSEP inhibitior	+	0.8862	88.62%
P-glycoprotein inhibitior	+	0.6699	66.99%
P-glycoprotein substrate	+	0.6805	68.05%
CYP3A4 substrate	+	0.7199	71.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7414	74.14%
CYP3A4 inhibition	-	0.7217	72.17%
CYP2C9 inhibition	-	0.9030	90.30%
CYP2C19 inhibition	-	0.8806	88.06%
CYP2D6 inhibition	-	0.9167	91.67%
CYP1A2 inhibition	-	0.9170	91.70%
CYP2C8 inhibition	+	0.8037	80.37%
CYP inhibitory promiscuity	-	0.9321	93.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5864	58.64%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9113	91.13%
Skin irritation	-	0.7652	76.52%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7443	74.43%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6507	65.07%
skin sensitisation	-	0.8797	87.97%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9131	91.31%
Acute Oral Toxicity (c)	I	0.6969	69.69%
Estrogen receptor binding	+	0.8181	81.81%
Androgen receptor binding	+	0.6814	68.14%
Thyroid receptor binding	+	0.5475	54.75%
Glucocorticoid receptor binding	-	0.7626	76.26%
Aromatase binding	+	0.6972	69.72%
PPAR gamma	+	0.7589	75.89%
Honey bee toxicity	-	0.8162	81.62%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.8192	81.92%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.29%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.76%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.82%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.81%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.66%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.29%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.68%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.85%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.48%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.31%	95.89%
CHEMBL5028	O14672	ADAM10	85.30%	97.50%
CHEMBL2535	P11166	Glucose transporter	83.26%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.73%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.47%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.79%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.46%	89.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.78%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.75%	91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aconitum carmichaelii