2-hydroxygarvin A
| Internal ID | af72b8d0-74c5-4c8f-80a1-c624f77ecfa0 |
| Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
| IUPAC Name | methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate |
| SMILES (Canonical) | CCCC1=C(C(=CC2=CC3=C(C(=C21)O)C(=O)C(C(=O)C3(C)C)(C)O)OC)C(=O)OC |
| SMILES (Isomeric) | CCCC1=C(C(=CC2=CC3=C(C(=C21)O)C(=O)C(C(=O)C3(C)C)(C)O)OC)C(=O)OC |
| InChI | InChI=1S/C23H26O7/c1-7-8-12-15-11(10-14(29-5)16(12)20(26)30-6)9-13-17(18(15)24)19(25)23(4,28)21(27)22(13,2)3/h9-10,24,28H,7-8H2,1-6H3 |
| InChI Key | PRAZMVBMBFPZFN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL465623 |
| SCHEMBL3076542 |
| BDBM50241726 |
| PD180494 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9622 | 96.22% |
| Caco-2 | + | 0.5834 | 58.34% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7037 | 70.37% |
| OATP1B3 inhibitior | + | 0.8835 | 88.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5691 | 56.91% |
| P-glycoprotein inhibitior | - | 0.5465 | 54.65% |
| P-glycoprotein substrate | + | 0.5060 | 50.60% |
| CYP3A4 substrate | + | 0.6405 | 64.05% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.8376 | 83.76% |
| CYP2C9 inhibition | + | 0.5421 | 54.21% |
| CYP2C19 inhibition | - | 0.8341 | 83.41% |
| CYP2D6 inhibition | - | 0.8831 | 88.31% |
| CYP1A2 inhibition | - | 0.5129 | 51.29% |
| CYP2C8 inhibition | + | 0.7663 | 76.63% |
| CYP inhibitory promiscuity | - | 0.7485 | 74.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9074 | 90.74% |
| Carcinogenicity (trinary) | Non-required | 0.5780 | 57.80% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.6848 | 68.48% |
| Skin irritation | - | 0.8059 | 80.59% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4927 | 49.27% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8924 | 89.24% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4685 | 46.85% |
| Acute Oral Toxicity (c) | III | 0.6461 | 64.61% |
| Estrogen receptor binding | + | 0.7875 | 78.75% |
| Androgen receptor binding | + | 0.5764 | 57.64% |
| Thyroid receptor binding | + | 0.5283 | 52.83% |
| Glucocorticoid receptor binding | + | 0.7114 | 71.14% |
| Aromatase binding | + | 0.7036 | 70.36% |
| PPAR gamma | + | 0.7819 | 78.19% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 98.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.55% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.95% | 95.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.07% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.44% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.82% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.05% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.60% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.05% | 86.92% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.33% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.76% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.66% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.21% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.04% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.02% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21609882 |
| LOTUS | LTS0227712 |
| wikiData | Q105213590 |