Dihydroergosine

Details

• Internal ID: 5b462be8-570a-49c0-ac47-0760d7247f86
• Taxonomy: Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Lysergamides
• IUPAC Name: (6aR,9S)-N-[(1S,2S,4R)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• InChI: InChI=1S/C30H39N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,14,16,18,20,22-24,31,39H,6,9-13,15H2,1-4H3,(H,32,36)/t18-,20?,22+,23?,24-,29+,30-/m0/s1
• InChI Key: XWMMZDZUHSYSPU-RUHJPGJJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₉N₅O₅
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.29511936 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.10

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
CHEMBL2581	P07339	Cathepsin D	99.67%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.28%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.64%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.55%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.80%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.35%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.02%	93.03%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.69%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.36%	93.56%
CHEMBL217	P14416	Dopamine D2 receptor	91.22%	95.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.78%	89.00%
CHEMBL238	Q01959	Dopamine transporter	89.62%	95.88%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	89.12%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	89.03%	91.49%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.79%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.61%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.59%	99.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.00%	83.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.74%	98.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.04%	82.69%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.43%	85.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.87%	91.24%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.78%	97.64%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.45%	95.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.03%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.82%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	81.53%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.51%	96.47%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.23%	93.99%
CHEMBL340	P08684	Cytochrome P450 3A4	81.10%	91.19%
CHEMBL228	P31645	Serotonin transporter	80.67%	95.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.18%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583426
• LOTUS: LTS0202571
• wikiData: Q75062376