(7S,9R,21S,23R)-5,12-dihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(29),2(15),4,6(11),12,17,20(25),27-octaene-3,14,19,26-tetrone
| Internal ID | 863f87e4-6460-4c48-9d13-5bf0d8d0cb8e |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans > Dinaphthofurans > Dinaphtho[2,1-b;2,3-d]furans |
| IUPAC Name | (7S,9R,21S,23R)-5,12-dihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(29),2(15),4,6(11),12,17,20(25),27-octaene-3,14,19,26-tetrone |
| SMILES (Canonical) | CC1CC2=C(C(O1)C)C(=C3C(=C2O)C(=O)C4=C(C3=O)C5=C(C=C6C(=C5O4)C(=O)C7=C(C6=O)CC(OC7C)C)OC)O |
| SMILES (Isomeric) | C[C@@H]1CC2=C([C@@H](O1)C)C(=C3C(=C2O)C(=O)C4=C(C3=O)C5=C(C=C6C(=C5O4)C(=O)C7=C(C6=O)C[C@H](O[C@H]7C)C)OC)O |
| InChI | InChI=1S/C31H26O10/c1-9-6-13-17(11(3)39-9)26(34)19-15(24(13)32)8-16(38-5)20-23-28(36)22-21(29(37)31(23)41-30(19)20)25(33)14-7-10(2)40-12(4)18(14)27(22)35/h8-12,33,35H,6-7H2,1-5H3/t9-,10-,11+,12+/m1/s1 |
| InChI Key | KZAPENNZKGMMEB-WYUUTHIRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H26O10 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (7S,9R,21S,23R)-5,12-dihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(29),2(15),4,6(11),12,17,20(25),27-octaene-3,14,19,26-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/b1313400-8194-11ee-b6ec-6949f007fb4e.jpg "2D Structure of (7S,9R,21S,23R)-5,12-dihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(29),2(15),4,6(11),12,17,20(25),27-octaene-3,14,19,26-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9427 | 94.27% |
| Caco-2 | - | 0.8006 | 80.06% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7434 | 74.34% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | + | 0.8827 | 88.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4879 | 48.79% |
| P-glycoprotein inhibitior | + | 0.6642 | 66.42% |
| P-glycoprotein substrate | - | 0.5791 | 57.91% |
| CYP3A4 substrate | + | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.6741 | 67.41% |
| CYP2C9 inhibition | + | 0.5211 | 52.11% |
| CYP2C19 inhibition | + | 0.5332 | 53.32% |
| CYP2D6 inhibition | - | 0.6913 | 69.13% |
| CYP1A2 inhibition | + | 0.6451 | 64.51% |
| CYP2C8 inhibition | - | 0.5754 | 57.54% |
| CYP inhibitory promiscuity | + | 0.5817 | 58.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5323 | 53.23% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8467 | 84.67% |
| Skin irritation | - | 0.8090 | 80.90% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.6299 | 62.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5612 | 56.12% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8573 | 85.73% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8377 | 83.77% |
| Acute Oral Toxicity (c) | I | 0.3995 | 39.95% |
| Estrogen receptor binding | + | 0.7825 | 78.25% |
| Androgen receptor binding | + | 0.6881 | 68.81% |
| Thyroid receptor binding | - | 0.5608 | 56.08% |
| Glucocorticoid receptor binding | + | 0.8158 | 81.58% |
| Aromatase binding | + | 0.6575 | 65.75% |
| PPAR gamma | + | 0.5348 | 53.48% |
| Honey bee toxicity | - | 0.7711 | 77.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8803 | 88.03% |
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 | 99.59% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.41% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.64% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.67% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.87% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.70% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.69% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.99% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.18% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.77% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.05% | 98.75% |
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.
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| There are no matching plants. |
| PubChem | 163188210 |
| LOTUS | LTS0075185 |
| wikiData | Q105148036 |