(E,6S)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | 89e4230c-5966-4e6b-b061-3ed183961495 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6S)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+/t20-,26+,27-,28-,29-,32+,33+,34+/m0/s1 |
| InChI Key | OTUZGGSAOMCYNC-IQRFYDIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O6 |
| Molecular Weight | 554.80 g/mol |
| Exact Mass | 554.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (E,6S)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/107e93f0-8555-11ee-93d7-f19cd308439f.jpg "2D Structure of (E,6S)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7060 | 70.60% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.7519 | 75.19% |
| OATP1B3 inhibitior | - | 0.5476 | 54.76% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9851 | 98.51% |
| P-glycoprotein inhibitior | + | 0.8513 | 85.13% |
| P-glycoprotein substrate | - | 0.5922 | 59.22% |
| CYP3A4 substrate | + | 0.6804 | 68.04% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.9167 | 91.67% |
| CYP3A4 inhibition | - | 0.7845 | 78.45% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.7449 | 74.49% |
| CYP2C8 inhibition | + | 0.5295 | 52.95% |
| CYP inhibitory promiscuity | - | 0.8075 | 80.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6786 | 67.86% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9314 | 93.14% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7344 | 73.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4451 | 44.51% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5372 | 53.72% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7709 | 77.09% |
| Acute Oral Toxicity (c) | III | 0.8376 | 83.76% |
| Estrogen receptor binding | + | 0.7163 | 71.63% |
| Androgen receptor binding | + | 0.6953 | 69.53% |
| Thyroid receptor binding | + | 0.6246 | 62.46% |
| Glucocorticoid receptor binding | + | 0.8543 | 85.43% |
| Aromatase binding | + | 0.7902 | 79.02% |
| PPAR gamma | + | 0.6994 | 69.94% |
| Honey bee toxicity | - | 0.7649 | 76.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.53% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.29% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.04% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.24% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.08% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.60% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.69% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 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 | 13969086 |
| LOTUS | LTS0219391 |
| wikiData | Q105199859 |