Spongidine B
| Internal ID | 6a0ab343-b1b6-4fe9-ae7d-bba0a9a653ef |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[(4bR,7S,10aR)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-6,6a,8,9,10,10b,11,12-octahydro-5H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO4/c1-17(27)30-16-23(2)10-5-11-25(4)20(23)8-12-24(3)19-9-13-26(15-22(28)29)14-18(19)6-7-21(24)25/h9,13-14,20-21H,5-8,10-12,15-16H2,1-4H3/p+1/t20?,21?,23-,24+,25+/m1/s1 |
| InChI Key | BNRAADDMBWUNTC-FGEGPAHUSA-O |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H36NO4+ |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.26443363 g/mol |
| Topological Polar Surface Area (TPSA) | 67.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL495870 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5782 | 57.82% |
| Caco-2 | - | 0.5694 | 56.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9618 | 96.18% |
| P-glycoprotein inhibitior | + | 0.6346 | 63.46% |
| P-glycoprotein substrate | - | 0.6546 | 65.46% |
| CYP3A4 substrate | + | 0.6644 | 66.44% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | + | 0.6506 | 65.06% |
| CYP2C9 inhibition | - | 0.7449 | 74.49% |
| CYP2C19 inhibition | - | 0.6594 | 65.94% |
| CYP2D6 inhibition | - | 0.6674 | 66.74% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | + | 0.6180 | 61.80% |
| CYP inhibitory promiscuity | - | 0.6449 | 64.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6264 | 62.64% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9735 | 97.35% |
| Skin irritation | - | 0.7880 | 78.80% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6644 | 66.44% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7196 | 71.96% |
| skin sensitisation | - | 0.8524 | 85.24% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9244 | 92.44% |
| Acute Oral Toxicity (c) | III | 0.6566 | 65.66% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.6607 | 66.07% |
| Thyroid receptor binding | + | 0.6043 | 60.43% |
| Glucocorticoid receptor binding | + | 0.6914 | 69.14% |
| Aromatase binding | + | 0.7178 | 71.78% |
| PPAR gamma | + | 0.5993 | 59.93% |
| Honey bee toxicity | - | 0.8171 | 81.71% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8704 | 87.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.92% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.89% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.36% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.29% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.21% | 94.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.46% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.20% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 94.33% |
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 | 10364421 |
| LOTUS | LTS0060675 |
| wikiData | Q104938975 |