(1R,2R,3S,4R,10R,11R)-3,11-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol
Internal ID | d52da0a9-d01d-42fd-a53a-e8ac60a28ea9 |
Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
IUPAC Name | (1R,2R,3S,4R,10R,11R)-3,11-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol |
SMILES (Canonical) | C1=CC(=CC=C1C2C3C4C5=C(C=C(C=C5)O)C(C(C6=C4C(=CC(=C6)O)O)C7=C(C=C(C(=C37)C2C8=CC(=CC(=C8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C1=CC=C(C=C1)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H]4C5=C(C=C(C=C5)O)[C@H]([C@H](C6=C4C(=CC(=C6)O)O)C7=C(C=C(C(=C37)[C@H]2C8=CC(=CC(=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C1=CC=C(C=C1)O)O |
InChI | InChI=1S/C48H42O14/c49-18-34-45(58)46(59)47(60)48(62-34)61-27-12-21(11-25(53)13-27)37-36(20-3-7-23(51)8-4-20)43-39-28-10-9-24(52)14-29(28)35(19-1-5-22(50)6-2-19)40(30-15-26(54)16-31(55)38(30)39)42-33(57)17-32(56)41(37)44(42)43/h1-17,34-37,39-40,43,45-60H,18H2/t34-,35-,36-,37+,39-,40+,43-,45-,46+,47-,48-/m1/s1 |
InChI Key | VJNCSOQWERNPTK-PPZBUIQTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H42O14 |
Molecular Weight | 842.80 g/mol |
Exact Mass | 842.25745601 g/mol |
Topological Polar Surface Area (TPSA) | 261.00 Ų |
XlogP | 4.90 |
There are no found synonyms. |
![2D Structure of (1R,2R,3S,4R,10R,11R)-3,11-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol 2D Structure of (1R,2R,3S,4R,10R,11R)-3,11-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/a31197a0-867f-11ee-85a5-33c11eccdd07.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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 | 99.11% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.39% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.86% | 99.15% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.73% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.16% | 86.92% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.22% | 85.00% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.19% | 83.57% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.14% | 99.17% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.83% | 97.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 83.06% | 91.49% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.12% | 95.56% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.03% | 89.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.82% | 94.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.34% | 95.83% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.91% | 89.67% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.05% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Cotylelobium lanceolatum |
PubChem | 154497657 |
LOTUS | LTS0181894 |
wikiData | Q105287380 |