Tinctormine

Details

• Internal ID: c77a1fe1-dac2-44c7-98d0-23ce0269f763
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2E)-5-[(Z)-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=C2C(=O)C=C(C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(=C4C(C(C(N4)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=C\2/C(=O)C=C(C(C2=O)([C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O)/C(=C/4\C(C(C(N4)CO)O)O)/O)/O)O
• InChI: InChI=1S/C27H31NO14/c29-8-13-20(35)22(37)18(28-13)19(34)12-7-15(33)17(14(32)6-3-10-1-4-11(31)5-2-10)25(40)27(12,41)26-24(39)23(38)21(36)16(9-30)42-26/h1-7,13,16,20-24,26,28-32,34-39,41H,8-9H2/b6-3+,17-14+,19-18-/t13?,16?,20?,21-,22?,23+,24?,26-,27?/m1/s1
• InChI Key: RFTUGGXQTAABKW-HMIXXXNSSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₁NO₁₄
• Molecular Weight: 593.50 g/mol
• Exact Mass: 593.17445466 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: -2.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	95.07%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.96%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	92.40%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.78%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.97%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.33%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	88.47%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.09%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.73%	96.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.08%	97.28%
CHEMBL242	Q92731	Estrogen receptor beta	84.38%	98.35%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.33%	90.93%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.31%	94.62%
CHEMBL3194	P02766	Transthyretin	80.54%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.32%	85.00%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 129636912
• LOTUS: LTS0241213
• wikiData: Q105235630