(3S,4R,5S,6S,7R,11R,16R,17S,18R,19S,20S)-4,5,6,11,17,18,19,27-octahydroxy-23-(4-hydroxyphenyl)-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-1(28),22,24,26,29-pentaene-10,13-dione

Details

• Internal ID: c1e80aba-aadb-495f-b0fc-249da992d4f9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
• IUPAC Name: (3S,4R,5S,6S,7R,11R,16R,17S,18R,19S,20S)-4,5,6,11,17,18,19,27-octahydroxy-23-(4-hydroxyphenyl)-2,9,14,21,31,32-hexaoxa-24-oxoniapentacyclo[20.6.2.13,7.116,20.025,29]dotriaconta-1(28),22,24,26,29-pentaene-10,13-dione
• SMILES (Canonical): C1C(C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC4=[O+]C(=C(C=C34)OC5C(C(C(C(O5)COC1=O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@H](C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=[O+]C(=C(C=C34)O[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)COC1=O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O
• InChI: InChI=1S/C31H32O18/c32-12-3-1-11(2-4-12)28-18-7-14-16(45-28)5-13(33)6-17(14)46-30-26(40)25(39)23(37)20(49-30)10-44-29(42)15(34)8-21(35)43-9-19-22(36)24(38)27(41)31(47-18)48-19/h1-7,15,19-20,22-27,30-31,34,36-41H,8-10H2,(H-,32,33)/p+1/t15-,19-,20-,22-,23-,24-,25+,26-,27+,30-,31-/m1/s1
• InChI Key: MDSZBCFPVUABGB-BKEBHKOFSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₃O₁₈+
• Molecular Weight: 693.60 g/mol
• Exact Mass: 693.16668920 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 0.00

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	98.32%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.14%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.12%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.34%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.98%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.88%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.06%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.57%	94.80%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	84.83%	95.48%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.82%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.54%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.92%	95.78%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.40%	97.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.05%	96.09%
CHEMBL3438	Q05513	Protein kinase C zeta	81.01%	88.48%
CHEMBL2535	P11166	Glucose transporter	80.77%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.67%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.61%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	80.02%	98.35%

Plants that contains it

• Dianthus caryophyllus

Cross-Links

• PubChem: 163186909
• LOTUS: LTS0222886
• wikiData: Q105161940