Emericellolide B
| Internal ID | 7dcb9883-2b33-494e-85eb-96947388a251 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | methyl 3-[(4S,7R)-22-hydroxy-7-(2-hydroxypropan-2-yl)-19-methoxy-10,14-dimethyl-5,23-dioxo-6,17-dioxa-3-azatricyclo[16.3.1.13,21]tricosa-1(22),10,14,18,20-pentaen-4-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H41NO9/c1-18-8-7-9-19(2)14-15-39-27-23(37-5)16-20-21(26(27)33)17-31(28(20)34)22(11-13-25(32)38-6)29(35)40-24(12-10-18)30(3,4)36/h8,14,16,22,24,33,36H,7,9-13,15,17H2,1-6H3/t22-,24+/m0/s1 |
| InChI Key | LDZGZEKGHAEAHM-LADGPHEKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H41NO9 |
| Molecular Weight | 559.60 g/mol |
| Exact Mass | 559.27813189 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEBI:224485 |
| methyl 3-[(4S,7R)-22-hydroxy-7-(2-hydroxypropan-2-yl)-19-methoxy-10,14-dimethyl-5,23-dioxo-6,17-dioxa-3-azatricyclo[16.3.1.13,21]tricosa-1(22),10,14,18,20-pentaen-4-yl]propanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9067 | 90.67% |
| Caco-2 | - | 0.7020 | 70.20% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7219 | 72.19% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9909 | 99.09% |
| P-glycoprotein inhibitior | + | 0.7817 | 78.17% |
| P-glycoprotein substrate | + | 0.6730 | 67.30% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.6071 | 60.71% |
| CYP2C9 inhibition | - | 0.8813 | 88.13% |
| CYP2C19 inhibition | - | 0.8661 | 86.61% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | - | 0.9025 | 90.25% |
| CYP2C8 inhibition | + | 0.7375 | 73.75% |
| CYP inhibitory promiscuity | - | 0.7760 | 77.60% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.5115 | 51.15% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6101 | 61.01% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6121 | 61.21% |
| Acute Oral Toxicity (c) | III | 0.6814 | 68.14% |
| Estrogen receptor binding | + | 0.7476 | 74.76% |
| Androgen receptor binding | + | 0.5826 | 58.26% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.6617 | 66.17% |
| PPAR gamma | + | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 | 99.32% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.86% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.63% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.23% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.50% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.27% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.98% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.97% | 96.43% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.89% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.80% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.40% | 89.50% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.28% | 95.12% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.25% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.02% | 96.21% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.40% | 98.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.15% | 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 | 139587785 |
| LOTUS | LTS0067830 |
| wikiData | Q77573987 |