Eunicellin
| Internal ID | 398a1002-546d-45e5-8127-5873aa710ccd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1R,2R,3R,5S,6S,7S,8R,11S,14R)-5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate |
| SMILES (Canonical) | CC(C)C1CC(C(C2C1C3C(CCC(C(=C)CC2O3)OC(=O)C)(C)OC(=O)C)(C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)[C@H]1C[C@@H]([C@@]([C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H](C(=C)C[C@H]2O3)OC(=O)C)(C)OC(=O)C)(C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C28H42O9/c1-14(2)20-13-23(34-17(5)30)28(9,37-19(7)32)25-22-12-15(3)21(33-16(4)29)10-11-27(8,36-18(6)31)26(35-22)24(20)25/h14,20-26H,3,10-13H2,1-2,4-9H3/t20-,21+,22-,23+,24-,25-,26-,27-,28-/m1/s1 |
| InChI Key | UHTGOZICXQLEID-CRJFWYMTSA-N |
| Popularity | 39 references in papers |
| Molecular Formula | C28H42O9 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| [(1R,2R,3R,5S,6S,7S,8R,11S,14R)-5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.6613 | 66.13% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7167 | 71.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | - | 0.3886 | 38.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8978 | 89.78% |
| P-glycoprotein inhibitior | + | 0.8142 | 81.42% |
| P-glycoprotein substrate | - | 0.5968 | 59.68% |
| CYP3A4 substrate | + | 0.6770 | 67.70% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.6778 | 67.78% |
| CYP2C9 inhibition | - | 0.8219 | 82.19% |
| CYP2C19 inhibition | - | 0.7118 | 71.18% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | + | 0.5322 | 53.22% |
| CYP2C8 inhibition | + | 0.5465 | 54.65% |
| CYP inhibitory promiscuity | - | 0.8974 | 89.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5899 | 58.99% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8554 | 85.54% |
| Skin irritation | + | 0.5156 | 51.56% |
| Skin corrosion | - | 0.8814 | 88.14% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4816 | 48.16% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6524 | 65.24% |
| skin sensitisation | - | 0.6998 | 69.98% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7023 | 70.23% |
| Acute Oral Toxicity (c) | III | 0.5240 | 52.40% |
| Estrogen receptor binding | + | 0.8759 | 87.59% |
| Androgen receptor binding | + | 0.6598 | 65.98% |
| Thyroid receptor binding | + | 0.6432 | 64.32% |
| Glucocorticoid receptor binding | + | 0.7541 | 75.41% |
| Aromatase binding | + | 0.7540 | 75.40% |
| PPAR gamma | + | 0.7038 | 70.38% |
| Honey bee toxicity | - | 0.6832 | 68.32% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.74% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.28% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.86% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.24% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.08% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.35% | 94.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.47% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.32% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.02% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 | 12312909 |
| LOTUS | LTS0251609 |
| wikiData | Q105273084 |