caulerpal B
| Internal ID | 8aed6ae5-dee3-4bcc-860b-fa8d2b84cd9a |
| Taxonomy | Benzenoids > Indanes |
| IUPAC Name | (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O3/c1-10(2)7-11-5-6-12(9-17)13-8-14(18)16(3,19-4)15(11)13/h5-7,9,14,18H,8H2,1-4H3/t14-,16+/m0/s1 |
| InChI Key | KMSQYTBBXIHDHE-GOEBONIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O3 |
| Molecular Weight | 260.33 g/mol |
| Exact Mass | 260.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:124025 |
| (1S,2S)-2-hydroxy-1-methoxy-1-methyl-7-(2-methylprop-1-enyl)-2,3-dihydroindene-4-carbaldehyde |
| CHEMBL210896 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7653 | 76.53% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7577 | 75.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5525 | 55.25% |
| P-glycoprotein inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein substrate | - | 0.7717 | 77.17% |
| CYP3A4 substrate | + | 0.5901 | 59.01% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7517 | 75.17% |
| CYP3A4 inhibition | - | 0.5706 | 57.06% |
| CYP2C9 inhibition | - | 0.7531 | 75.31% |
| CYP2C19 inhibition | - | 0.5671 | 56.71% |
| CYP2D6 inhibition | - | 0.8461 | 84.61% |
| CYP1A2 inhibition | - | 0.6551 | 65.51% |
| CYP2C8 inhibition | - | 0.6295 | 62.95% |
| CYP inhibitory promiscuity | - | 0.7137 | 71.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5566 | 55.66% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.7330 | 73.30% |
| Skin irritation | + | 0.5212 | 52.12% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4077 | 40.77% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.4810 | 48.10% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5569 | 55.69% |
| Acute Oral Toxicity (c) | III | 0.6142 | 61.42% |
| Estrogen receptor binding | + | 0.6681 | 66.81% |
| Androgen receptor binding | - | 0.6905 | 69.05% |
| Thyroid receptor binding | + | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | - | 0.6194 | 61.94% |
| Aromatase binding | - | 0.5811 | 58.11% |
| PPAR gamma | + | 0.7812 | 78.12% |
| Honey bee toxicity | - | 0.8072 | 80.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9281 | 92.81% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.67% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.60% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11983297 |
| LOTUS | LTS0008489 |
| wikiData | Q105143186 |