[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
Internal ID | 03867ecb-2a0f-4d0a-bbe2-6e2ebb7af29b |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate |
SMILES (Canonical) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
InChI | InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(14-112-69(106)20-9-33(84)48(92)53(97)40(20)41-21(71(108)117-59)10-34(85)49(93)54(41)98)115-74(111)63(61)121-73(110)24-12-36(87)51(95)57(101)58(24)114-37-13-23-43(56(100)52(37)96)42-22(11-35(86)50(94)55(42)99)72(109)118-60-39(15-113-70(23)107)116-75(123-68(105)19-7-31(82)47(91)32(83)8-19)64(122-67(104)18-5-29(80)46(90)30(81)6-18)62(60)120-66(103)17-3-27(78)45(89)28(79)4-17/h1-13,38-39,59-64,74-101,111H,14-15H2/t38-,39-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1 |
InChI Key | CVCSJYVRQZJANF-OXHLMTFOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C75H54O48 |
Molecular Weight | 1723.20 g/mol |
Exact Mass | 1722.1784534 g/mol |
Topological Polar Surface Area (TPSA) | 811.00 Ų |
XlogP | 3.60 |
There are no found synonyms. |
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 | 98.66% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.41% | 91.49% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.28% | 83.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.96% | 95.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.53% | 94.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.00% | 97.21% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.61% | 99.15% |
CHEMBL3194 | P02766 | Transthyretin | 88.43% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.39% | 94.42% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.15% | 99.23% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.98% | 96.21% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.77% | 96.00% |
CHEMBL2581 | P07339 | Cathepsin D | 84.53% | 98.95% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.27% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 81.47% | 96.00% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.64% | 89.34% |
CHEMBL2535 | P11166 | Glucose transporter | 80.38% | 98.75% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.27% | 92.62% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.15% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.13% | 91.19% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.02% | 97.53% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.01% | 96.95% |
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.
Camptotheca acuminata |
PubChem | 101586920 |
LOTUS | LTS0140102 |
wikiData | Q104970665 |