Germanicol acetate
| Internal ID | d329c2e9-e6fd-4065-ac35-dc073db80e24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4C5=CC(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C5=CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)(C)C)C |
| InChI | InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h20,22,24-26H,10-19H2,1-9H3/t22-,24+,25-,26+,29-,30+,31-,32-/m1/s1 |
| InChI Key | FKMDSFSBFAGDCK-SPFANWNTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 8.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 10483-91-7 |
| Olean-18-en-3-ol, 3-acetate, (3beta)- |
| [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] acetate |
| SCHEMBL2851610 |
| FKMDSFSBFAGDCK-SPFANWNTSA-N |
| Germanicol (18-oleanenol) acetate |
| HY-N9207 |
| AKOS040761780 |
| CS-0158968 |
| F92787 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5158 | 51.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7182 | 71.82% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8184 | 81.84% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8907 | 89.07% |
| P-glycoprotein inhibitior | + | 0.6207 | 62.07% |
| P-glycoprotein substrate | - | 0.8348 | 83.48% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8326 | 83.26% |
| CYP2C9 inhibition | - | 0.8546 | 85.46% |
| CYP2C19 inhibition | + | 0.7404 | 74.04% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8654 | 86.54% |
| CYP2C8 inhibition | - | 0.5810 | 58.10% |
| CYP inhibitory promiscuity | - | 0.8356 | 83.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4710 | 47.10% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | + | 0.5106 | 51.06% |
| Skin corrosion | - | 0.9867 | 98.67% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7925 | 79.25% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.8084 | 80.84% |
| skin sensitisation | + | 0.6846 | 68.46% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6627 | 66.27% |
| Acute Oral Toxicity (c) | III | 0.8704 | 87.04% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.7040 | 70.40% |
| Thyroid receptor binding | + | 0.6669 | 66.69% |
| Glucocorticoid receptor binding | + | 0.8100 | 81.00% |
| Aromatase binding | + | 0.7669 | 76.69% |
| PPAR gamma | + | 0.6349 | 63.49% |
| Honey bee toxicity | - | 0.7280 | 72.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5005 | 50.05% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 97.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.14% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.77% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.59% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.34% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.61% | 97.28% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.04% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14167342 |
| LOTUS | LTS0111657 |
| wikiData | Q104376036 |