3-Hydroxyirisquinone

Details

• Internal ID: 61f61188-f18c-4dc3-83cd-b01735eabff4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 3-[(Z)-heptadec-10-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CCCCCCC=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
• SMILES (Isomeric): CCCCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
• InChI: InChI=1S/C24H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h8-9,19,26H,3-7,10-18H2,1-2H3/b9-8-
• InChI Key: GCSKCOTXJCWJBF-HJWRWDBZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 8.10

Synonyms

• CHEMBL3425917
• HY-N11789
• CS-0851526
• 100205-29-6

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	97.50%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.40%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.57%	92.68%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.23%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	92.81%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.41%	86.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.12%	85.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.73%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.29%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.89%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.96%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.87%	99.23%
CHEMBL1781	P11387	DNA topoisomerase I	81.07%	97.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.50%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.37%	94.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.21%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	80.06%	93.31%

Plants that contains it

• Iris bungei
• Iris missouriensis

Cross-Links

• PubChem: 101681929
• LOTUS: LTS0231566
• wikiData: Q104403365