Hebelophyllene G
| Internal ID | 41dd94d5-fe4a-4af6-9986-0af52b0d9f47 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl 2-[(1S,2S)-3,3-dimethyl-2-[(2S,4S)-2,4,5-trihydroxy-3-methylidenepentyl]cyclobutyl]prop-2-enoate |
| SMILES (Canonical) | CC1(CC(C1CC(C(=C)C(CO)O)O)C(=C)C(=O)OC)C |
| SMILES (Isomeric) | CC1(C[C@@H]([C@@H]1C[C@@H](C(=C)[C@@H](CO)O)O)C(=C)C(=O)OC)C |
| InChI | InChI=1S/C16H26O5/c1-9(15(20)21-5)11-7-16(3,4)12(11)6-13(18)10(2)14(19)8-17/h11-14,17-19H,1-2,6-8H2,3-5H3/t11-,12+,13+,14-/m1/s1 |
| InChI Key | AEOAKDQHDIICMZ-ZOBORPQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O5 |
| Molecular Weight | 298.37 g/mol |
| Exact Mass | 298.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8267 | 82.67% |
| Caco-2 | - | 0.5653 | 56.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7976 | 79.76% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | + | 0.9070 | 90.70% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9531 | 95.31% |
| P-glycoprotein inhibitior | - | 0.8743 | 87.43% |
| P-glycoprotein substrate | - | 0.7219 | 72.19% |
| CYP3A4 substrate | + | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.7773 | 77.73% |
| CYP2C9 inhibition | - | 0.7378 | 73.78% |
| CYP2C19 inhibition | - | 0.7496 | 74.96% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.7995 | 79.95% |
| CYP2C8 inhibition | - | 0.8567 | 85.67% |
| CYP inhibitory promiscuity | - | 0.9292 | 92.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7066 | 70.66% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6908 | 69.08% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6544 | 65.44% |
| skin sensitisation | - | 0.6709 | 67.09% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6164 | 61.64% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5166 | 51.66% |
| Acute Oral Toxicity (c) | III | 0.5455 | 54.55% |
| Estrogen receptor binding | + | 0.7859 | 78.59% |
| Androgen receptor binding | - | 0.5701 | 57.01% |
| Thyroid receptor binding | + | 0.6418 | 64.18% |
| Glucocorticoid receptor binding | + | 0.7200 | 72.00% |
| Aromatase binding | + | 0.5181 | 51.81% |
| PPAR gamma | - | 0.6847 | 68.47% |
| Honey bee toxicity | - | 0.6544 | 65.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 | 99.65% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.85% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.46% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.97% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.29% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.72% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.21% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.99% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.47% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.97% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.71% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.51% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.92% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.48% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.98% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.95% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15484647 |
| LOTUS | LTS0178951 |
| wikiData | Q77565765 |