3-hydroxyholyrine A

Details

• Internal ID: 06180dd1-0f7a-4cdd-b1a2-2dedbdb47acf
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
• IUPAC Name: 3-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-7-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
• SMILES (Canonical): CC1C(C(CC(O1)N2C3=C(C=C(C=C3)O)C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)N)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](C[C@@H](O1)N2C3=C(C=C(C=C3)O)C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)N)O
• InChI: InChI=1S/C26H24N4O4/c1-11-25(32)16(27)9-19(34-11)30-18-7-6-12(31)8-14(18)21-22-15(10-28-26(22)33)20-13-4-2-3-5-17(13)29-23(20)24(21)30/h2-8,11,16,19,25,29,31-32H,9-10,27H2,1H3,(H,28,33)/t11-,16+,19+,25-/m0/s1
• InChI Key: AARICDGIAQPTML-RBFJYNKASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₄N₄O₄
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.17975526 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 2.30

Synonyms

• 3-hydroxyholyrine A
• BDBM50465334

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL299	P17252	Protein kinase C alpha	79 nM	IC50	via Super-PRED
CHEMBL2973	O75116	Rho-associated protein kinase 2	150 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.44%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.69%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.14%	98.95%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	98.02%	81.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.53%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.50%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.84%	97.09%
CHEMBL3384	Q16512	Protein kinase N1	95.23%	80.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.49%	85.14%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	94.33%	87.16%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.56%	83.10%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.95%	93.99%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	90.82%	88.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.41%	98.75%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	88.82%	80.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.29%	95.64%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	88.08%	91.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.32%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.98%	99.23%
CHEMBL4599	Q07912	Tyrosine kinase non-receptor protein 2	86.72%	94.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.18%	90.08%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.18%	85.11%
CHEMBL255	P29275	Adenosine A2b receptor	86.05%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.90%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.51%	93.10%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.50%	96.39%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.29%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.13%	91.49%
CHEMBL4208	P20618	Proteasome component C5	83.54%	90.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.03%	91.76%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.85%	88.56%
CHEMBL3401	O75469	Pregnane X receptor	82.22%	94.73%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.74%	97.31%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.59%	93.03%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.25%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589942
• LOTUS: LTS0211851
• wikiData: Q104908296