(1S,2R,6R,9S,10R,11R,12R,13S,14R,15S,16S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,22,23-heptol

Details

• Internal ID: 4b8b38c1-e107-4ca4-a8fd-420d351b6f23
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
• IUPAC Name: (1S,2R,6R,9S,10R,11R,12R,13S,14R,15S,16S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,22,23-heptol
• SMILES (Canonical): CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(CC7C5(CCC(C7(O6)O)O)C)O)(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)[C@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O
• InChI: InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26-,27+/m1/s1
• InChI Key: RNPABQVCNAUEIY-KJMHFZQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₃NO₈
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.29886733 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: -1.00

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	95.51%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.44%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.21%	100.00%
CHEMBL1871	P10275	Androgen Receptor	92.14%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.99%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.61%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.61%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.92%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.37%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.10%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.32%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.65%	95.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.55%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.61%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.41%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.88%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.85%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.79%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	81.76%	95.38%
CHEMBL238	Q01959	Dopamine transporter	81.10%	95.88%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.30%	96.25%

Plants that contains it

• Veratrum dahuricum

Cross-Links

• PubChem: 162900462
• LOTUS: LTS0139304
• wikiData: Q105241708