palmarumycin CP2
| Internal ID | 2d1f6fbd-8fae-42b2-ba97-fc818dd82720 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 8-hydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one |
| SMILES (Canonical) | C1CC2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2 |
| SMILES (Isomeric) | C1CC2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2 |
| InChI | InChI=1S/C20H14O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-9,21H,10-11H2 |
| InChI Key | BGMMZNMDIABGHL-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C20H14O4 |
| Molecular Weight | 318.30 g/mol |
| Exact Mass | 318.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 8-hydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one |
| 8-hydroxyspiro(2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene)-1-one |
| RefChem:169688 |
| 158204-31-0 |
| CHEMBL511169 |
| SCHEMBL10000180 |
| CHEBI:199493 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9069 | 90.69% |
| Caco-2 | + | 0.6564 | 65.64% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8327 | 83.27% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9770 | 97.70% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7026 | 70.26% |
| P-glycoprotein inhibitior | - | 0.7713 | 77.13% |
| P-glycoprotein substrate | - | 0.9537 | 95.37% |
| CYP3A4 substrate | - | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8188 | 81.88% |
| CYP3A4 inhibition | - | 0.7825 | 78.25% |
| CYP2C9 inhibition | + | 0.5958 | 59.58% |
| CYP2C19 inhibition | - | 0.5455 | 54.55% |
| CYP2D6 inhibition | - | 0.8651 | 86.51% |
| CYP1A2 inhibition | - | 0.5385 | 53.85% |
| CYP2C8 inhibition | - | 0.8319 | 83.19% |
| CYP inhibitory promiscuity | - | 0.9310 | 93.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5072 | 50.72% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | + | 0.7436 | 74.36% |
| Skin irritation | - | 0.5307 | 53.07% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6837 | 68.37% |
| Micronuclear | + | 0.5118 | 51.18% |
| Hepatotoxicity | + | 0.6544 | 65.44% |
| skin sensitisation | - | 0.7719 | 77.19% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6881 | 68.81% |
| Acute Oral Toxicity (c) | I | 0.3645 | 36.45% |
| Estrogen receptor binding | + | 0.8960 | 89.60% |
| Androgen receptor binding | + | 0.5702 | 57.02% |
| Thyroid receptor binding | + | 0.5262 | 52.62% |
| Glucocorticoid receptor binding | - | 0.5467 | 54.67% |
| Aromatase binding | + | 0.6949 | 69.49% |
| PPAR gamma | + | 0.8636 | 86.36% |
| Honey bee toxicity | - | 0.9308 | 93.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7096 | 70.96% |
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 | 98.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.52% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.32% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 91.83% | 89.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.73% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.71% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.27% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.74% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.45% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.20% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.17% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9995992 |
| LOTUS | LTS0202292 |
| wikiData | Q75066754 |