(4,18-Diacetyloxy-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate
| Internal ID | ef91d889-0b33-4515-870f-5cbab6ef09a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (4,18-diacetyloxy-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC23C4C5CC67C2(C(C(C(C6(C3N5CC4(C1OC(=O)C)C)O)O)C(=C)C7)O)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC23C4C5CC67C2(C(C(C(C6(C3N5CC4(C1OC(=O)C)C)O)O)C(=C)C7)O)OC(=O)C |
| InChI | InChI=1S/C29H39NO9/c1-7-12(2)23(35)38-17-10-27-19-16-9-26-8-13(3)18(21(34)29(26,27)39-15(5)32)20(33)28(26,36)24(27)30(16)11-25(19,6)22(17)37-14(4)31/h12,16-22,24,33-34,36H,3,7-11H2,1-2,4-6H3 |
| InChI Key | NGOALRAWGUHGGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H39NO9 |
| Molecular Weight | 545.60 g/mol |
| Exact Mass | 545.26248182 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (4,18-Diacetyloxy-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/86bfd180-8065-11ee-b596-5b5fa47cabf2.jpg "2D Structure of (4,18-Diacetyloxy-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6346 | 63.46% |
| Caco-2 | - | 0.7758 | 77.58% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5430 | 54.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8506 | 85.06% |
| P-glycoprotein inhibitior | - | 0.4384 | 43.84% |
| P-glycoprotein substrate | + | 0.5923 | 59.23% |
| CYP3A4 substrate | + | 0.6976 | 69.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7641 | 76.41% |
| CYP3A4 inhibition | - | 0.9556 | 95.56% |
| CYP2C9 inhibition | - | 0.8438 | 84.38% |
| CYP2C19 inhibition | - | 0.8588 | 85.88% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.8797 | 87.97% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8213 | 82.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4549 | 45.49% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9119 | 91.19% |
| Skin irritation | - | 0.7269 | 72.69% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4691 | 46.91% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6205 | 62.05% |
| Acute Oral Toxicity (c) | III | 0.5556 | 55.56% |
| Estrogen receptor binding | + | 0.7761 | 77.61% |
| Androgen receptor binding | + | 0.7457 | 74.57% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6686 | 66.86% |
| Aromatase binding | + | 0.7234 | 72.34% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.7311 | 73.11% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 | 98.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.79% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.04% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.17% | 93.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.83% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.58% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.98% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.91% | 91.07% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.83% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.32% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.04% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.71% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.37% | 97.14% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.21% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 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 | 73657588 |
| LOTUS | LTS0274305 |
| wikiData | Q105179040 |