Gymnodimine B
| Internal ID | 24b773d9-c976-4d8c-9658-09f335b931f7 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | (2S)-2-[(1S,3S,11R,16S,17E,19S,22S,24R)-3,19-dihydroxy-15,18,24-trimethyl-2-methylidene-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-6,14,17-trien-14-yl]-4-methyl-2H-furan-5-one |
| SMILES (Canonical) | CC1CC2CCC(C(=CC3C(=C(CCC34CCCN=C4CCC(C(=C)C1O2)O)C5C=C(C(=O)O5)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2CC[C@@H](/C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC[C@@H](C(=C)[C@H]1O2)O)[C@@H]5C=C(C(=O)O5)C)C)/C)O |
| InChI | InChI=1S/C32H45NO5/c1-18-16-25-21(4)24(28-17-20(3)31(36)38-28)11-13-32(25)12-6-14-33-29(32)10-9-27(35)22(5)30-19(2)15-23(37-30)7-8-26(18)34/h16-17,19,23,25-28,30,34-35H,5-15H2,1-4H3/b18-16+/t19-,23+,25+,26+,27+,28+,30+,32+/m1/s1 |
| InChI Key | QVXVRMLMEOIRPY-UFQMMXIBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H45NO5 |
| Molecular Weight | 523.70 g/mol |
| Exact Mass | 523.32977354 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| DTXSID201022001 |
| (2S)-2-[(1S,3S,11R,16S,17E,19S,22S,24R)-3,19-Dihydroxy-15,18,24-trimethyl-2-methylidene-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-6,14,17-trien-14-yl]-4-methyl-2H-furan-5-one |
| 266998-21-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | - | 0.7197 | 71.97% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6508 | 65.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9126 | 91.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7893 | 78.93% |
| P-glycoprotein inhibitior | + | 0.7133 | 71.33% |
| P-glycoprotein substrate | + | 0.5215 | 52.15% |
| CYP3A4 substrate | + | 0.7003 | 70.03% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.9319 | 93.19% |
| CYP2C9 inhibition | - | 0.8824 | 88.24% |
| CYP2C19 inhibition | - | 0.8777 | 87.77% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.8298 | 82.98% |
| CYP2C8 inhibition | + | 0.5476 | 54.76% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5226 | 52.26% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.6586 | 65.86% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3833 | 38.33% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6516 | 65.16% |
| skin sensitisation | - | 0.7859 | 78.59% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4689 | 46.89% |
| Acute Oral Toxicity (c) | III | 0.4831 | 48.31% |
| Estrogen receptor binding | + | 0.7965 | 79.65% |
| Androgen receptor binding | + | 0.6767 | 67.67% |
| Thyroid receptor binding | - | 0.4943 | 49.43% |
| Glucocorticoid receptor binding | + | 0.7428 | 74.28% |
| Aromatase binding | + | 0.6239 | 62.39% |
| PPAR gamma | + | 0.6027 | 60.27% |
| Honey bee toxicity | - | 0.6507 | 65.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9511 | 95.11% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.31% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.33% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.22% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.75% | 86.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.40% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.99% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.73% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.35% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.59% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.24% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.19% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.46% | 96.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
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 | 21575428 |
| LOTUS | LTS0006445 |
| wikiData | Q105228991 |