2,4,10,14,17-Pentahydroxy-7,7,12-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene-6,19-dione
| Internal ID | 4418d3e9-c12d-440d-a8a8-7e83a0a349f2 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 2,4,10,14,17-pentahydroxy-7,7,12-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene-6,19-dione |
| SMILES (Canonical) | CC1=CC(=C2C3=C1C(C=C4C3(C5=C(C2=O)C(=CC(=C5C(=O)C4(C)C)O)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C3=C1C(C=C4C3(C5=C(C2=O)C(=CC(=C5C(=O)C4(C)C)O)O)O)O)O |
| InChI | InChI=1S/C22H18O7/c1-7-4-8(23)14-17-13(7)11(26)6-12-21(2,3)20(28)16-10(25)5-9(24)15(19(14)27)18(16)22(12,17)29/h4-6,11,23-26,29H,1-3H3 |
| InChI Key | OKCBDYXNYLOVEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O7 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,4,10,14,17-Pentahydroxy-7,7,12-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene-6,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/df7d04c0-7f0d-11ee-a1c1-c90e33097ed0.jpg "2D Structure of 2,4,10,14,17-Pentahydroxy-7,7,12-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,8,11(16),12,14-heptaene-6,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.6000 | 60.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8480 | 84.80% |
| OATP2B1 inhibitior | - | 0.5614 | 56.14% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.8816 | 88.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8971 | 89.71% |
| P-glycoprotein inhibitior | - | 0.8230 | 82.30% |
| P-glycoprotein substrate | - | 0.7861 | 78.61% |
| CYP3A4 substrate | + | 0.6005 | 60.05% |
| CYP2C9 substrate | - | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.7710 | 77.10% |
| CYP2C9 inhibition | + | 0.8864 | 88.64% |
| CYP2C19 inhibition | + | 0.5586 | 55.86% |
| CYP2D6 inhibition | - | 0.7858 | 78.58% |
| CYP1A2 inhibition | + | 0.8207 | 82.07% |
| CYP2C8 inhibition | - | 0.6571 | 65.71% |
| CYP inhibitory promiscuity | + | 0.8009 | 80.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9265 | 92.65% |
| Carcinogenicity (trinary) | Non-required | 0.5673 | 56.73% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.4925 | 49.25% |
| Skin irritation | - | 0.6544 | 65.44% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6096 | 60.96% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.5779 | 57.79% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6315 | 63.15% |
| Acute Oral Toxicity (c) | III | 0.6827 | 68.27% |
| Estrogen receptor binding | + | 0.7825 | 78.25% |
| Androgen receptor binding | + | 0.5767 | 57.67% |
| Thyroid receptor binding | - | 0.4921 | 49.21% |
| Glucocorticoid receptor binding | + | 0.7993 | 79.93% |
| Aromatase binding | - | 0.6149 | 61.49% |
| PPAR gamma | + | 0.7523 | 75.23% |
| Honey bee toxicity | - | 0.9112 | 91.12% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 95.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.85% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.72% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.52% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.33% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.49% | 91.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.33% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.97% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.82% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.67% | 93.40% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.03% | 91.19% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.39% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.89% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162975392 |
| LOTUS | LTS0133161 |
| wikiData | Q105193466 |