(5beta,8alpha,9beta,10alpha,12alpha,16R)-16,17-Dihydroxyatisane-18-oic acid methyl ester
| Internal ID | 2d7e07f9-e29a-49ac-aff1-038f1f7acd1e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | methyl (1S,4S,5R,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CC(CC3)C(C4)(CO)O)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@](C4)(CO)O)(C)C(=O)OC |
| InChI | InChI=1S/C21H34O4/c1-18-7-4-8-19(2,17(23)25-3)15(18)6-10-20-9-5-14(11-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15-,16-,18+,19+,20+,21-/m0/s1 |
| InChI Key | AQBWFAPCQQHZPV-SBXZOHCASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (5beta,8alpha,9beta,10alpha,12alpha,16R)-16,17-Dihydroxyatisane-18-oic acid methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9601 | 96.01% |
| Caco-2 | + | 0.7147 | 71.47% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8352 | 83.52% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | - | 0.2431 | 24.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7542 | 75.42% |
| BSEP inhibitior | + | 0.6880 | 68.80% |
| P-glycoprotein inhibitior | - | 0.8005 | 80.05% |
| P-glycoprotein substrate | - | 0.6935 | 69.35% |
| CYP3A4 substrate | + | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | - | 0.7836 | 78.36% |
| CYP2C9 inhibition | - | 0.7898 | 78.98% |
| CYP2C19 inhibition | - | 0.8895 | 88.95% |
| CYP2D6 inhibition | - | 0.9622 | 96.22% |
| CYP1A2 inhibition | - | 0.7415 | 74.15% |
| CYP2C8 inhibition | - | 0.7781 | 77.81% |
| CYP inhibitory promiscuity | - | 0.9755 | 97.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7702 | 77.02% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.7205 | 72.05% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4560 | 45.60% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7403 | 74.03% |
| skin sensitisation | - | 0.8750 | 87.50% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7546 | 75.46% |
| Acute Oral Toxicity (c) | III | 0.6588 | 65.88% |
| Estrogen receptor binding | + | 0.8522 | 85.22% |
| Androgen receptor binding | + | 0.6390 | 63.90% |
| Thyroid receptor binding | + | 0.6669 | 66.69% |
| Glucocorticoid receptor binding | + | 0.8556 | 85.56% |
| Aromatase binding | + | 0.8087 | 80.87% |
| PPAR gamma | - | 0.6074 | 60.74% |
| Honey bee toxicity | - | 0.8144 | 81.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8722 | 87.22% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.38% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.20% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.44% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.40% | 91.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.51% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.16% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.43% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.37% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.11% | 97.93% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.83% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.88% | 94.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.58% | 95.36% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.59% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.29% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.30% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.97% | 94.45% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.88% | 91.96% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.11% | 100.00% |
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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| PubChem | 25006930 |
| NPASS | NPC152106 |
| LOTUS | LTS0273732 |
| wikiData | Q104916744 |