(3R,11R)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
| Internal ID | e58c31c3-8631-4306-bcc7-fa6305a5b508 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | (3R,11R)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one |
| SMILES (Canonical) | CC(=CCC1=C2C(=C(C3=C1OC4(C5=C(C=C(C=C5)O)OC4(C3=O)CC=C(C)C)O)O)C=CC(O2)(C)C)C |
| SMILES (Isomeric) | CC(=CCC1=C2C(=C(C3=C1O[C@@]4(C5=C(C=C(C=C5)O)O[C@@]4(C3=O)CC=C(C)C)O)O)C=CC(O2)(C)C)C |
| InChI | InChI=1S/C30H32O7/c1-16(2)7-9-20-25-19(12-13-28(5,6)36-25)24(32)23-26(20)37-30(34)21-10-8-18(31)15-22(21)35-29(30,27(23)33)14-11-17(3)4/h7-8,10-13,15,31-32,34H,9,14H2,1-6H3/t29-,30-/m1/s1 |
| InChI Key | BWLHLLYREMJAMY-LOYHVIPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O7 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (3R,11R)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/f82445f0-8124-11ee-9738-2112a50b5cb1.jpg "2D Structure of (3R,11R)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one")
| 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 | 99.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.83% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.13% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.15% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.96% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.55% | 85.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 89.22% | 80.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.65% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.79% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.30% | 99.15% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.20% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.55% | 91.38% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.92% | 83.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.81% | 100.00% |
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.
| Morus cathayana |
| PubChem | 157483623 |
| LOTUS | LTS0234276 |
| wikiData | Q104947352 |