[(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-triacetyloxy-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate
| Internal ID | 69667cf2-2144-48b1-b375-fbd5d0d4ebd7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-triacetyloxy-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H41NO10/c1-8-13(2)25(36)42-19-11-29-21-18-10-28-9-14(3)20(24(31(28,29)38)41-17(6)35)23(40-16(5)34)30(28,37)26(29)32(18)12-27(21,7)22(19)39-15(4)33/h13,18-24,26,37-38H,3,8-12H2,1-2,4-7H3/t13-,18+,19-,20+,21-,22-,23-,24-,26+,27+,28+,29-,30+,31+/m1/s1 |
| InChI Key | MYJFNJPQVVCTMB-TWUGUOIISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H41NO10 |
| Molecular Weight | 587.70 g/mol |
| Exact Mass | 587.27304650 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-triacetyloxy-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a74843e0-87c7-11ee-b3cd-2b45f2549d97.jpg "2D Structure of [(1R,3R,4S,5R,8S,9R,10R,11R,14R,16S,17R,18R,19R)-4,10,19-triacetyloxy-9,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7665 | 76.65% |
| Caco-2 | - | 0.7949 | 79.49% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5316 | 53.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6990 | 69.90% |
| P-glycoprotein inhibitior | + | 0.6646 | 66.46% |
| P-glycoprotein substrate | + | 0.5518 | 55.18% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7449 | 74.49% |
| CYP3A4 inhibition | - | 0.9549 | 95.49% |
| CYP2C9 inhibition | - | 0.8453 | 84.53% |
| CYP2C19 inhibition | - | 0.8584 | 85.84% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.8908 | 89.08% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7174 | 71.74% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4621 | 46.21% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9007 | 90.07% |
| Skin irritation | - | 0.7262 | 72.62% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5522 | 55.22% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5475 | 54.75% |
| skin sensitisation | - | 0.8524 | 85.24% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4845 | 48.45% |
| Acute Oral Toxicity (c) | III | 0.5223 | 52.23% |
| Estrogen receptor binding | + | 0.7641 | 76.41% |
| Androgen receptor binding | + | 0.7498 | 74.98% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | + | 0.6566 | 65.66% |
| Aromatase binding | + | 0.7412 | 74.12% |
| PPAR gamma | + | 0.6701 | 67.01% |
| Honey bee toxicity | - | 0.7649 | 76.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.24% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.14% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.55% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.63% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.72% | 82.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.99% | 97.28% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.04% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.92% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.65% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.23% | 95.69% |
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 | 163063203 |
| LOTUS | LTS0182227 |
| wikiData | Q105174947 |