Skyrin

Details

• Internal ID: 45cfbdf9-3fb6-4781-8665-0fdbaf3fb0b3
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C5=O)C=C(C=C6O)C)O)O
• InChI: InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3
• InChI Key: MQSXZQXHIJMNAF-UHFFFAOYSA-N
• Popularity: 121 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₈O₁₀
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.08999677 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: 5.10

Synonyms

• 602-06-2
• Endothianin
• Rhodophyscin
• 2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
• VLA1F42GXP
• NSC-361128
• DTXSID00208943
• (1,1'-Bianthracene)-9,9',10,10'-tetrone, 2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl-, (S)-
• 2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl-1,1'-bianthracene-9,9',10,10'-tetrone
• RefChem:931846
• DTXCID50131434
• 2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl-1,1'-bisanthraquinone
• 1,1'-Bisemodin
• SKIRIN
• (+)-S-Skyrin
• NSC361128
• CHEMBL472851
• (R)-2,2',4,4',5,5'-Hexahydroxy-7,7'-dimethyl-[1,1'-bianthracene]-9,9',10,10'-tetraone
• [1,1'-Bianthracene]-9,9',10,10'-tetrone,2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl-, (1S)-
• 131233-49-3
• (S)-2,2',4,4',5,5'-Hexahydroxy-7,7'-dimethyl-[1,1'-bianthracene]-9,9',10,10'-tetraone
• 2,2',4,4',5,5'-Hexahydroxy-7,7'-dimethyl-[1,1'-bianthracene]-9,9',10,10'-tetraone
• 2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxo-1-anthryl)anthracene-9,10-dione
• 35144-94-6
• CCRIS 4401
• UNII-VLA1F42GXP
• NSC 361128
• (-)-R-skyrin
• orb1694065
• SCHEMBL2665352
• CHEBI:144311
• MQSXZQXHIJMNAF-UHFFFAOYSA-N
• AAA60206
• BDBM50388868
• HB4088
• MFCD00597057
• AKOS030532981
• BS-1239
• [1,1'-Bianthracene]-9,9',10,10'-tetrone, 2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl-
• NCI60_003292
• HY-119739
• CS-0077910
• Q27291883
• 1,1'-Bi[anthryl-9,10-dione], 2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl-
• [1,1'-Bianthracene]-9,9',10,10'-tetrone, 2,2',4,4',5,5'-hexahydroxy-7,7'-dimethyl-, (1S)

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.24%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.12%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.29%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.28%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.94%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.30%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.16%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.57%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.40%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.28%	93.03%

Plants that contains it

• Crotalaria sericea
• Hypericum perforatum
• Ventilago leiocarpa

Cross-Links

• PubChem: 73071
• NPASS: NPC37709
• ChEMBL: CHEMBL472851
• LOTUS: LTS0063568
• wikiData: Q27291883