Methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-29-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate
| Internal ID | 06cfd28c-932c-46d4-879d-e20dcaa042d9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-29-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H23ClO12/c1-9-7-30-8-10-16(15(9)24(38)21(30)25(39)17-11(33)3-4-12(34)18(17)28(30)41)23(37)19-26(40)20-13(35)5-6-14(36)31(20,29(42)43-2)44-27(19)22(10)32/h3-4,7,14-15,33-34,36-37,39-40H,5-6,8H2,1-2H3 |
| InChI Key | LATFATAGFWRKGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H23ClO12 |
| Molecular Weight | 623.00 g/mol |
| Exact Mass | 622.0878039 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-29-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bd99c6c0-85ee-11ee-9f1b-954c575b69ac.jpg "2D Structure of Methyl 4-chloro-8,13,15,20,22,25-hexahydroxy-29-methyl-11,18,27-trioxo-6-oxaheptacyclo[15.10.2.01,19.03,16.05,14.07,12.021,26]nonacosa-3(16),4,12,14,19,21,23,25,28-nonaene-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9273 | 92.73% |
| Caco-2 | - | 0.8419 | 84.19% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6055 | 60.55% |
| OATP2B1 inhibitior | - | 0.7093 | 70.93% |
| OATP1B1 inhibitior | + | 0.8858 | 88.58% |
| OATP1B3 inhibitior | + | 0.8999 | 89.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7393 | 73.93% |
| BSEP inhibitior | + | 0.8362 | 83.62% |
| P-glycoprotein inhibitior | + | 0.6416 | 64.16% |
| P-glycoprotein substrate | + | 0.5747 | 57.47% |
| CYP3A4 substrate | + | 0.7147 | 71.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.8708 | 87.08% |
| CYP2C9 inhibition | - | 0.6418 | 64.18% |
| CYP2C19 inhibition | - | 0.6861 | 68.61% |
| CYP2D6 inhibition | - | 0.7995 | 79.95% |
| CYP1A2 inhibition | - | 0.6592 | 65.92% |
| CYP2C8 inhibition | + | 0.7304 | 73.04% |
| CYP inhibitory promiscuity | - | 0.7351 | 73.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8910 | 89.10% |
| Carcinogenicity (trinary) | Danger | 0.4971 | 49.71% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.7111 | 71.11% |
| Skin corrosion | - | 0.9131 | 91.31% |
| Ames mutagenesis | + | 0.5472 | 54.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8139 | 81.39% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5672 | 56.72% |
| Acute Oral Toxicity (c) | III | 0.4052 | 40.52% |
| Estrogen receptor binding | + | 0.8054 | 80.54% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | + | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | + | 0.7892 | 78.92% |
| Aromatase binding | + | 0.6639 | 66.39% |
| PPAR gamma | + | 0.6105 | 61.05% |
| Honey bee toxicity | - | 0.8109 | 81.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9775 | 97.75% |
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 | 99.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.87% | 94.45% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 93.62% | 96.76% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 93.37% | 98.44% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.31% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.27% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.10% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.27% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.87% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.98% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.84% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 83.51% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.41% | 91.19% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.34% | 95.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.22% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 162816776 |
| LOTUS | LTS0209293 |
| wikiData | Q104170765 |