(E,6S)-4,5-dihydroxy-6-[(6S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-dienyl]-2-methylhept-2-enoic acid
| Internal ID | 46813ac4-4dfd-4cbb-a583-23b4b9ea529d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6S)-4,5-dihydroxy-6-[(6S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-dienyl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(C1CCC2(C1(CC=C3C2CCC4=C(C3)CCC(C4(C)C)O)C)C)C(C(C=C(C)C(=O)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CCC4=C(C3)CC[C@@H](C4(C)C)O)C)C)C(C(/C=C(\C)/C(=O)O)O)O |
| InChI | InChI=1S/C30H46O5/c1-17(27(34)35)15-24(31)26(33)18(2)21-12-14-30(6)23-9-8-22-19(7-10-25(32)28(22,3)4)16-20(23)11-13-29(21,30)5/h11,15,18,21,23-26,31-33H,7-10,12-14,16H2,1-6H3,(H,34,35)/b17-15+/t18-,21+,23+,24?,25-,26?,29+,30-/m0/s1 |
| InChI Key | AMZGQXOKWNUNMC-YOSMAUEVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (E,6S)-4,5-dihydroxy-6-[(6S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-dienyl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6c4c7de0-84c0-11ee-8e59-c3712a6e1f99.jpg "2D Structure of (E,6S)-4,5-dihydroxy-6-[(6S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-dienyl]-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.6535 | 65.35% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8326 | 83.26% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.8604 | 86.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.8081 | 80.81% |
| P-glycoprotein inhibitior | - | 0.5419 | 54.19% |
| P-glycoprotein substrate | - | 0.5398 | 53.98% |
| CYP3A4 substrate | + | 0.6656 | 66.56% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.9009 | 90.09% |
| CYP3A4 inhibition | - | 0.8994 | 89.94% |
| CYP2C9 inhibition | - | 0.7746 | 77.46% |
| CYP2C19 inhibition | - | 0.8114 | 81.14% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.8267 | 82.67% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9537 | 95.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6547 | 65.47% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | + | 0.6493 | 64.93% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7590 | 75.90% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5292 | 52.92% |
| skin sensitisation | - | 0.6889 | 68.89% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6432 | 64.32% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.7716 | 77.16% |
| Thyroid receptor binding | + | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | + | 0.8124 | 81.24% |
| Aromatase binding | + | 0.7927 | 79.27% |
| PPAR gamma | + | 0.5292 | 52.92% |
| Honey bee toxicity | - | 0.7386 | 73.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.92% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.68% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.97% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.27% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.73% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.68% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.90% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.71% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.74% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.45% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.13% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.33% | 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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| There are no matching plants. |
| PubChem | 101496093 |
| LOTUS | LTS0139676 |
| wikiData | Q75065470 |