2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3,4-dihydroxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
| Internal ID | e13ae380-e66f-4536-bd48-9d9ae58540e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3,4-dihydroxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid |
| SMILES (Canonical) | CC1CCC(OC1C(=CC=CC(C)CC2(C(O2)C(C)C(C(C)O)O)C)C)CC(=O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](O[C@@H]1/C(=C/C=C/[C@@H](C)C[C@@]2([C@H](O2)[C@H](C)[C@H]([C@@H](C)O)O)C)/C)CC(=O)O |
| InChI | InChI=1S/C24H40O6/c1-14(13-24(6)23(30-24)17(4)21(28)18(5)25)8-7-9-15(2)22-16(3)10-11-19(29-22)12-20(26)27/h7-9,14,16-19,21-23,25,28H,10-13H2,1-6H3,(H,26,27)/b8-7+,15-9+/t14-,16+,17-,18-,19-,21-,22-,23-,24-/m1/s1 |
| InChI Key | TVGPUJOEKQVGKN-CMTJFJBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O6 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3,4-dihydroxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e502a770-8672-11ee-b245-d3b36255a7b8.jpg "2D Structure of 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-3,4-dihydroxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7492 | 74.92% |
| Caco-2 | - | 0.6377 | 63.77% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6905 | 69.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8325 | 83.25% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5354 | 53.54% |
| P-glycoprotein inhibitior | - | 0.5749 | 57.49% |
| P-glycoprotein substrate | - | 0.5327 | 53.27% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.8332 | 83.32% |
| CYP2C9 inhibition | - | 0.8222 | 82.22% |
| CYP2C19 inhibition | - | 0.7970 | 79.70% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.7624 | 76.24% |
| CYP2C8 inhibition | - | 0.6234 | 62.34% |
| CYP inhibitory promiscuity | - | 0.9427 | 94.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6087 | 60.87% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9695 | 96.95% |
| Skin irritation | + | 0.4896 | 48.96% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3726 | 37.26% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5681 | 56.81% |
| skin sensitisation | - | 0.7061 | 70.61% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5410 | 54.10% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7729 | 77.29% |
| Acute Oral Toxicity (c) | III | 0.6185 | 61.85% |
| Estrogen receptor binding | + | 0.5671 | 56.71% |
| Androgen receptor binding | + | 0.6006 | 60.06% |
| Thyroid receptor binding | + | 0.5261 | 52.61% |
| Glucocorticoid receptor binding | + | 0.6070 | 60.70% |
| Aromatase binding | - | 0.5621 | 56.21% |
| PPAR gamma | - | 0.5718 | 57.18% |
| Honey bee toxicity | - | 0.8450 | 84.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8666 | 86.66% |
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 | 97.60% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.59% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.44% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.31% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.93% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.58% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.00% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.36% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.76% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.57% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.70% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.13% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.04% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.17% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72188933 |
| LOTUS | LTS0249362 |
| wikiData | Q77385091 |