[10,12,14,16,23-Pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-methylbutanoate

Details

• Internal ID: dc47b820-802b-417b-bf36-a0deb9c56502
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
• IUPAC Name: [10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-methylbutanoate
• InChI: InChI=1S/C37H59NO10/c1-8-19(4)31(41)46-26-12-13-33(6)24-14-23(39)29-35(33,48-37(24,26)45)15-22-21-17-38-16-18(3)10-11-25(38)34(7,43)27(21)28(40)30(36(22,29)44)47-32(42)20(5)9-2/h18-30,39-40,43-45H,8-17H2,1-7H3
• InChI Key: JXFGWSCYDZJNIC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₉NO₁₀
• Molecular Weight: 677.90 g/mol
• Exact Mass: 677.41389708 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6715	67.15%
Caco-2	-	0.8409	84.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6149	61.49%
OATP2B1 inhibitior	-	0.7247	72.47%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5990	59.90%
P-glycoprotein inhibitior	+	0.7111	71.11%
P-glycoprotein substrate	+	0.6278	62.78%
CYP3A4 substrate	+	0.7318	73.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7867	78.67%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9078	90.78%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.9425	94.25%
CYP2C8 inhibition	+	0.6257	62.57%
CYP inhibitory promiscuity	-	0.9613	96.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5302	53.02%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9170	91.70%
Skin irritation	-	0.7598	75.98%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.6401	64.01%
Human Ether-a-go-go-Related Gene inhibition	-	0.5589	55.89%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5291	52.91%
skin sensitisation	-	0.8817	88.17%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5575	55.75%
Acute Oral Toxicity (c)	I	0.8149	81.49%
Estrogen receptor binding	+	0.6654	66.54%
Androgen receptor binding	+	0.7656	76.56%
Thyroid receptor binding	-	0.5966	59.66%
Glucocorticoid receptor binding	+	0.5981	59.81%
Aromatase binding	+	0.6689	66.89%
PPAR gamma	+	0.6574	65.74%
Honey bee toxicity	-	0.7107	71.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.7302	73.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.68%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.37%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	96.89%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.46%	96.77%
CHEMBL299	P17252	Protein kinase C alpha	92.67%	98.03%
CHEMBL1914	P06276	Butyrylcholinesterase	92.26%	95.00%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.29%	95.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.29%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.91%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.51%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.28%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.62%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.23%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	88.71%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.68%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.36%	90.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.18%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.71%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.76%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.69%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.23%	82.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.81%	97.28%
CHEMBL204	P00734	Thrombin	85.16%	96.01%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.02%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.91%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.81%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.16%	89.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.09%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.74%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.46%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.44%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.08%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.08%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.85%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.66%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.13%	94.00%

Plants that contains it

• Veratrum lobelianum

Cross-Links

• PubChem: 163096645
• LOTUS: LTS0172246
• wikiData: Q105136556