HeteroclitinQ

Details

• Internal ID: 1f035202-8a79-4086-8550-3db76c228d30
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8S,9S,10S,11R)-11-acetyloxy-3,9-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
• SMILES (Canonical): CC1C(C2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)O)OC)OCO3)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)O)OC)OCO3)OC(=O)C
• InChI: InChI=1S/C31H32O11/c1-15-25(41-16(2)32)18-12-21-27(40-14-39-21)28(38-6)23(18)22-19(13-20(36-4)26(37-5)24(22)33)29(31(15,3)35)42-30(34)17-10-8-7-9-11-17/h7-13,15,25,29,33,35H,14H2,1-6H3/t15-,25+,29-,31-/m0/s1
• InChI Key: LKQFNNXKAINCSP-IFINBAMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₂O₁₁
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.19446183 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 4.20

Synonyms

• HeteroclitinQ
• Heteroclitin Q

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	99.37%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.41%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.33%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.39%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.91%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.71%	92.62%
CHEMBL2535	P11166	Glucose transporter	88.00%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.13%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	86.72%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.26%	96.77%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.32%	89.44%
CHEMBL4208	P20618	Proteasome component C5	84.74%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.89%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.65%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.41%	95.50%

Plants that contains it

• Ilex rotunda
• Kadsura oblongifolia

Cross-Links

• PubChem: 16203510
• LOTUS: LTS0124844
• wikiData: Q105284081