[(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl] 3,4-dimethoxybenzoate

Details

• Internal ID: 756527ab-4882-4a66-b2a7-a872d51d609b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
• IUPAC Name: [(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl] 3,4-dimethoxybenzoate
• SMILES (Canonical): CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(CO6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(CO6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O
• InChI: InChI=1S/C37H53NO10/c1-19-6-11-27-34(3,42)29-21(17-38(27)16-19)22-15-36-26(37(22,44)31(40)30(29)39)10-9-25-33(36,2)13-12-28(35(25,43)18-47-36)48-32(41)20-7-8-23(45-4)24(14-20)46-5/h7-8,14,19,21-22,25-31,39-40,42-44H,6,9-13,15-18H2,1-5H3/t19-,21-,22-,25-,26+,27-,28-,29+,30+,31-,33-,34+,35+,36+,37-/m0/s1
• InChI Key: XPDKTLXWJFTMIC-BILFOFRJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₃NO₁₀
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.36694689 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 2.00

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	98.29%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.88%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	96.23%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.04%	95.89%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.78%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.22%	97.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.74%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.08%	100.00%
CHEMBL2535	P11166	Glucose transporter	89.68%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.39%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.77%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.69%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.48%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.06%	97.28%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.51%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.72%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.35%	90.71%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.99%	94.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.97%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.71%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.77%	92.50%
CHEMBL4208	P20618	Proteasome component C5	80.57%	90.00%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.54%	94.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.48%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.05%	96.90%

Plants that contains it

• Veratrum oblongum

Cross-Links

• PubChem: 162972808
• LOTUS: LTS0209826
• wikiData: Q105338203