[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23R,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: aa95bd34-6b5d-420a-aff5-95e4dd11ea3b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
• IUPAC Name: [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23R,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5C6CN7CC(CCC7C(C6C(C(C5(C4CC3)O)O)O)(C)O)C)O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O[C@@]24C[C@H]5[C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@H]6[C@H]([C@@H]([C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)C
• InChI: InChI=1S/C32H49NO8/c1-6-17(3)27(36)40-23-11-12-28(4)20-8-9-21-30(28,41-32(20,23)39)13-19-18-15-33-14-16(2)7-10-22(33)29(5,37)24(18)25(34)26(35)31(19,21)38/h6,16,18-26,34-35,37-39H,7-15H2,1-5H3/b17-6-/t16-,18-,19-,20-,21+,22-,23-,24+,25+,26-,28-,29+,30+,31-,32+/m0/s1
• InChI Key: VZBCOPRNVQLISP-NYQHCPADSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₉NO₈
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.34581752 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 1.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	97.68%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.63%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.09%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.97%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.65%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.33%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.02%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.84%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.83%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.43%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.94%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.81%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.83%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.80%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.78%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.03%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.66%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	82.42%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.08%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.37%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.16%	95.50%

Plants that contains it

• Sophora flavescens
• Sophora tonkinensis
• Veratrum viride

Cross-Links

• PubChem: 134145571
• LOTUS: LTS0147917
• wikiData: Q105313353