Mangrovamide D
| Internal ID | bbf9cd7f-fa1e-4c11-943c-7730472735b9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (1'S,3R,5'R,7'R,9'S)-5',7,7,10',10',13'-hexamethylspiro[1,8-dihydropyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,4',9,14'-tetrone |
| SMILES (Canonical) | CC1CC23CC4C(C5(CC4(CN2C1=O)N(C3=O)C)C6=C(C7=C(C=C6)OC(CC7=O)(C)C)NC5=O)(C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@]23C[C@@H]4[C@@](C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(CC7=O)(C)C)NC5=O)(CN2C1=O)N(C3=O)C |
| InChI | InChI=1S/C28H33N3O5/c1-14-9-26-11-18-25(4,5)28(12-27(18,30(6)23(26)35)13-31(26)21(14)33)15-7-8-17-19(20(15)29-22(28)34)16(32)10-24(2,3)36-17/h7-8,14,18H,9-13H2,1-6H3,(H,29,34)/t14-,18+,26+,27-,28-/m1/s1 |
| InChI Key | OCDHXMNIGVKHJP-ZCMKOHGVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H33N3O5 |
| Molecular Weight | 491.60 g/mol |
| Exact Mass | 491.24202116 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9607 | 96.07% |
| Caco-2 | - | 0.6246 | 62.46% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4571 | 45.71% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.8266 | 82.66% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8972 | 89.72% |
| P-glycoprotein inhibitior | + | 0.7094 | 70.94% |
| P-glycoprotein substrate | + | 0.6125 | 61.25% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.9185 | 91.85% |
| CYP2C9 inhibition | - | 0.6658 | 66.58% |
| CYP2C19 inhibition | - | 0.5233 | 52.33% |
| CYP2D6 inhibition | - | 0.8627 | 86.27% |
| CYP1A2 inhibition | - | 0.8210 | 82.10% |
| CYP2C8 inhibition | - | 0.5741 | 57.41% |
| CYP inhibitory promiscuity | - | 0.8251 | 82.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6286 | 62.86% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.8045 | 80.45% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7129 | 71.29% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6705 | 67.05% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5229 | 52.29% |
| Acute Oral Toxicity (c) | III | 0.6025 | 60.25% |
| Estrogen receptor binding | + | 0.6817 | 68.17% |
| Androgen receptor binding | + | 0.7673 | 76.73% |
| Thyroid receptor binding | + | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.7331 | 73.31% |
| Aromatase binding | + | 0.8023 | 80.23% |
| PPAR gamma | + | 0.5614 | 56.14% |
| Honey bee toxicity | - | 0.7466 | 74.66% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.76% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.43% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.77% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.28% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.01% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.28% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.71% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.70% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.14% | 97.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.09% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.31% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.48% | 95.53% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.44% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590236 |
| LOTUS | LTS0055930 |
| wikiData | Q105189317 |