Palmarumycin B8
| Internal ID | 14af6b50-17e6-43ad-a76a-b10c1137bd13 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | methyl (2'R)-2',4'-dihydroxy-3'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,1'-indene]-2'-carboxylate |
| SMILES (Canonical) | COC(=O)C1(C(=O)C2=C(C13OC4=CC=CC5=C4C(=CC=C5)O3)C=CC=C2O)O |
| SMILES (Isomeric) | COC(=O)[C@]1(C(=O)C2=C(C13OC4=CC=CC5=C4C(=CC=C5)O3)C=CC=C2O)O |
| InChI | InChI=1S/C21H14O7/c1-26-19(24)20(25)18(23)17-12(7-4-8-13(17)22)21(20)27-14-9-2-5-11-6-3-10-15(28-21)16(11)14/h2-10,22,25H,1H3/t20-/m0/s1 |
| InChI Key | ILTAFHSQIBJTEW-FQEVSTJZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H14O7 |
| Molecular Weight | 378.30 g/mol |
| Exact Mass | 378.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| methyl (2'R)-2',4'-dihydroxy-3'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,1'-indene]-2'-carboxylate |
| methyl (2'R)-2',4'-dihydroxy-3'-oxospiro(2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene-3,1'-indene)-2'-carboxylate |
| Methyl (2R)-2,4-dihydroxy-3-oxo-2,3-dihydro-2',4'-dioxaspiro(indene-1,3'-tricyclo(7.3.1.0,)tridecane)-1'(12'),5',7',9'(13'),10'-pentaene-2-carboxylic acid |
| Methyl (2R)-2,4-dihydroxy-3-oxo-2,3-dihydro-2',4'-dioxaspiro[indene-1,3'-tricyclo[7.3.1.0,]tridecane]-1'(12'),5',7',9'(13'),10'-pentaene-2-carboxylic acid |
| RefChem:169671 |
| CHEMBL3342639 |
| CHEBI:199146 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9338 | 93.38% |
| Caco-2 | - | 0.6088 | 60.88% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7667 | 76.67% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9706 | 97.06% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7361 | 73.61% |
| P-glycoprotein inhibitior | - | 0.5341 | 53.41% |
| P-glycoprotein substrate | - | 0.8453 | 84.53% |
| CYP3A4 substrate | + | 0.5787 | 57.87% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.7084 | 70.84% |
| CYP2C9 inhibition | - | 0.7485 | 74.85% |
| CYP2C19 inhibition | - | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | - | 0.7430 | 74.30% |
| CYP2C8 inhibition | - | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4091 | 40.91% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.5257 | 52.57% |
| Skin irritation | - | 0.6667 | 66.67% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.7446 | 74.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8210 | 82.10% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.8977 | 89.77% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.9018 | 90.18% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8128 | 81.28% |
| Androgen receptor binding | + | 0.7146 | 71.46% |
| Thyroid receptor binding | + | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | + | 0.6238 | 62.38% |
| Aromatase binding | + | 0.6073 | 60.73% |
| PPAR gamma | + | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.9122 | 91.22% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9189 | 91.89% |
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 | 98.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.91% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.06% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.95% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.11% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.75% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.40% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.30% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.62% | 99.15% |
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 | 101888376 |
| LOTUS | LTS0173839 |
| wikiData | Q75064553 |