asmarine I
| Internal ID | 004aa4f8-2b80-4b15-bfaa-55b64df3d100 |
| Taxonomy | Organoheterocyclic compounds > Pyrimidodiazepines |
| IUPAC Name | (10S)-10-[2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-9-hydroxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene |
| SMILES (Canonical) | CC1CCC23CC2(CCCC3C1(C)CCC4(CCN5C=NC6=C5C(=NC=N6)N4O)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@]23C[C@@]2(CCC[C@@H]3[C@@]1(C)CC[C@]4(CCN5C=NC6=C5C(=NC=N6)N4O)C)C |
| InChI | InChI=1S/C25H37N5O/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-29-16-28-20-19(29)21(30(23)31)27-15-26-20/h15-18,31H,5-14H2,1-4H3/t17-,18+,22-,23-,24-,25-/m0/s1 |
| InChI Key | NTHYPLUAMLERLA-NDQMXJKWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H37N5O |
| Molecular Weight | 423.60 g/mol |
| Exact Mass | 423.29981082 g/mol |
| Topological Polar Surface Area (TPSA) | 67.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL524148 |
| (10S)-10-[2-[(1As,4aR,5S,6S,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-9-hydroxy-10-methyl-1,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9429 | 94.29% |
| Caco-2 | - | 0.6298 | 62.98% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4029 | 40.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8444 | 84.44% |
| P-glycoprotein inhibitior | - | 0.5688 | 56.88% |
| P-glycoprotein substrate | - | 0.5501 | 55.01% |
| CYP3A4 substrate | + | 0.6165 | 61.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | + | 0.8104 | 81.04% |
| CYP2C9 inhibition | - | 0.7208 | 72.08% |
| CYP2C19 inhibition | - | 0.6532 | 65.32% |
| CYP2D6 inhibition | - | 0.7972 | 79.72% |
| CYP1A2 inhibition | - | 0.6479 | 64.79% |
| CYP2C8 inhibition | + | 0.4642 | 46.42% |
| CYP inhibitory promiscuity | - | 0.6140 | 61.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5980 | 59.80% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.5919 | 59.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3603 | 36.03% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8283 | 82.83% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8589 | 85.89% |
| Acute Oral Toxicity (c) | III | 0.6058 | 60.58% |
| Estrogen receptor binding | + | 0.8412 | 84.12% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.6569 | 65.69% |
| Aromatase binding | + | 0.7776 | 77.76% |
| PPAR gamma | + | 0.5354 | 53.54% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9299 | 92.99% |
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 | 98.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.73% | 97.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.26% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.67% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.43% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.82% | 92.94% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.74% | 82.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.22% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.52% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.24% | 98.46% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.02% | 90.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.89% | 98.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.30% | 99.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.54% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.37% | 94.00% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 80.83% | 97.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11281682 |
| LOTUS | LTS0229424 |
| wikiData | Q105185460 |