(8,10,23,25,28-Pentahydroxy-6,21-dimethyl-3,12,18,27-tetraoxo-14-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaenyl) acetate
| Internal ID | 19faa8ee-5390-4f3c-97fe-29093d3b02d4 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (8,10,23,25,28-pentahydroxy-6,21-dimethyl-3,12,18,27-tetraoxo-14-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaenyl) acetate |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)OC(=O)C)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)OC(=O)C)O)O |
| InChI | InChI=1S/C32H24O11/c1-8-4-11-15(13(34)6-8)23(36)19-26(39)21-25(38)17-18-28(43-10(3)33)22(31(17,19)29(11)41)27(40)20-24(37)16-12(30(42)32(18,20)21)5-9(2)7-14(16)35/h4-7,17-18,21-22,25,28,34-38H,1-3H3 |
| InChI Key | MKBFGRKXGKBEGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H24O11 |
| Molecular Weight | 584.50 g/mol |
| Exact Mass | 584.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (8,10,23,25,28-Pentahydroxy-6,21-dimethyl-3,12,18,27-tetraoxo-14-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaenyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b301cee0-85d3-11ee-bdeb-bd60e12d011e.jpg "2D Structure of (8,10,23,25,28-Pentahydroxy-6,21-dimethyl-3,12,18,27-tetraoxo-14-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaenyl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.7980 | 79.80% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7773 | 77.73% |
| OATP2B1 inhibitior | + | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.8465 | 84.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6739 | 67.39% |
| P-glycoprotein substrate | - | 0.7611 | 76.11% |
| CYP3A4 substrate | + | 0.6401 | 64.01% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.8136 | 81.36% |
| CYP2C9 inhibition | + | 0.5895 | 58.95% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6060 | 60.60% |
| CYP inhibitory promiscuity | + | 0.5574 | 55.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8954 | 89.54% |
| Carcinogenicity (trinary) | Non-required | 0.4400 | 44.00% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8140 | 81.40% |
| Skin irritation | - | 0.6960 | 69.60% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6472 | 64.72% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7440 | 74.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.4358 | 43.58% |
| Estrogen receptor binding | + | 0.7005 | 70.05% |
| Androgen receptor binding | + | 0.7027 | 70.27% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6799 | 67.99% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.7951 | 79.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.11% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.30% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.59% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.77% | 94.80% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.44% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.37% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.65% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.82% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.82% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.45% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.05% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.95% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.50% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.75% | 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.
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| There are no matching plants. |
| PubChem | 162816674 |
| LOTUS | LTS0191461 |
| wikiData | Q104171767 |