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

Details

• Internal ID: 29be7dad-1739-4539-a2a2-cbc34db0cd17
• 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-methylbut-2-enoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C37H55NO10/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/h8-9,18,21-30,39-40,43-45H,10-17H2,1-7H3
• InChI Key: FZPUJFRMDZNVDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₅NO₁₀
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.38259695 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7945	79.45%
Caco-2	-	0.8420	84.20%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4120	41.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8453	84.53%
P-glycoprotein inhibitior	+	0.7472	74.72%
P-glycoprotein substrate	+	0.6113	61.13%
CYP3A4 substrate	+	0.7415	74.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8231	82.31%
CYP3A4 inhibition	-	0.9474	94.74%
CYP2C9 inhibition	-	0.9036	90.36%
CYP2C19 inhibition	-	0.9028	90.28%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.9131	91.31%
CYP2C8 inhibition	+	0.6401	64.01%
CYP inhibitory promiscuity	-	0.9775	97.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Danger	0.4813	48.13%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9196	91.96%
Skin irritation	-	0.7186	71.86%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	-	0.6578	65.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3875	38.75%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5161	51.61%
skin sensitisation	-	0.8496	84.96%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.8631	86.31%
Acute Oral Toxicity (c)	I	0.4511	45.11%
Estrogen receptor binding	+	0.7180	71.80%
Androgen receptor binding	+	0.7546	75.46%
Thyroid receptor binding	-	0.5355	53.55%
Glucocorticoid receptor binding	+	0.6219	62.19%
Aromatase binding	+	0.6888	68.88%
PPAR gamma	+	0.7475	74.75%
Honey bee toxicity	-	0.6455	64.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5845	58.45%
Fish aquatic toxicity	+	0.8558	85.58%

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	98.13%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.48%	89.05%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.87%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.66%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.04%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.41%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.36%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.93%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.50%	91.07%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.44%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.28%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.25%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.01%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.95%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.59%	95.56%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.55%	95.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.44%	99.23%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.58%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.36%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.21%	91.03%
CHEMBL340	P08684	Cytochrome P450 3A4	83.12%	91.19%
CHEMBL325	Q13547	Histone deacetylase 1	83.05%	95.92%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.86%	94.78%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.79%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.50%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	82.01%	95.38%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.80%	97.28%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.35%	91.24%
CHEMBL4302	P08183	P-glycoprotein 1	80.57%	92.98%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.33%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.00%	96.90%

Plants that contains it

• Veratrum dahuricum

Cross-Links

• PubChem: 163033742
• LOTUS: LTS0019025
• wikiData: Q105005107