[15-[10-(Diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 6-methylheptanoate
| Internal ID | 894935ac-6e89-4b03-b115-ea4b6dd4e863 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [15-[10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 6-methylheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H105N3O15/c1-37(2)20-15-16-26-55(72)76-47-31-45(64)30-46(65)32-50(67)38(3)22-18-24-42(7)56(41(6)21-14-12-10-11-13-17-29-63-59(61)62)77-58(74)43(8)25-19-23-39(4)51(68)35-52(69)44(9)49(66)28-27-40(5)54(71)36-60(75)57(73)53(70)34-48(33-47)78-60/h10-11,18-19,22-25,37,39-42,44-54,56-57,64-71,73,75H,12-17,20-21,26-36H2,1-9H3,(H4,61,62,63) |
| InChI Key | BVUYNCNBQQOXHY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C60H105N3O15 |
| Molecular Weight | 1108.50 g/mol |
| Exact Mass | 1107.75456965 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [15-[10-(Diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 6-methylheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/424c2c10-83c6-11ee-9b2f-274b8d2e6ed3.jpg "2D Structure of [15-[10-(Diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 6-methylheptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5802 | 58.02% |
| Caco-2 | - | 0.8613 | 86.13% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6543 | 65.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8100 | 81.00% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9772 | 97.72% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.8360 | 83.60% |
| CYP3A4 substrate | + | 0.7428 | 74.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.9279 | 92.79% |
| CYP2C9 inhibition | - | 0.8087 | 80.87% |
| CYP2C19 inhibition | - | 0.7933 | 79.33% |
| CYP2D6 inhibition | - | 0.8953 | 89.53% |
| CYP1A2 inhibition | - | 0.7899 | 78.99% |
| CYP2C8 inhibition | + | 0.8074 | 80.74% |
| CYP inhibitory promiscuity | - | 0.9873 | 98.73% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5829 | 58.29% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7274 | 72.74% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7604 | 76.04% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8044 | 80.44% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6045 | 60.45% |
| Acute Oral Toxicity (c) | III | 0.5898 | 58.98% |
| Estrogen receptor binding | + | 0.7820 | 78.20% |
| Androgen receptor binding | + | 0.6567 | 65.67% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.7770 | 77.70% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | + | 0.8180 | 81.80% |
| Honey bee toxicity | - | 0.6451 | 64.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8757 | 87.57% |
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 | 99.76% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.80% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.43% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.32% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.99% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.36% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.66% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.65% | 96.38% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.08% | 83.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.99% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.00% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.99% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.96% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.61% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.94% | 95.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.14% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.22% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.63% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.37% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.69% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.25% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.87% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.68% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162861291 |
| LOTUS | LTS0101369 |
| wikiData | Q103817063 |