(2E,4Z,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoic acid
| Internal ID | 0b12ee3d-0d4b-4d29-9828-cee13811acc4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (2E,4Z,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoic acid |
| SMILES (Canonical) | CC(C=CC=C(C)C(=O)O)C1(CC=C2C1(CCC3(C2CCC4C3(CCC(C4(C)C)O)C)O)C)C |
| SMILES (Isomeric) | C[C@H](/C=C\C=C(/C)\C(=O)O)[C@@]1(CC=C2[C@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)O)C)C |
| InChI | InChI=1S/C30H46O4/c1-19(25(32)33)9-8-10-20(2)27(5)15-13-21-22-11-12-23-26(3,4)24(31)14-16-29(23,7)30(22,34)18-17-28(21,27)6/h8-10,13,20,22-24,31,34H,11-12,14-18H2,1-7H3,(H,32,33)/b10-8-,19-9+/t20-,22+,23+,24-,27+,28-,29+,30-/m1/s1 |
| InChI Key | QIDGDJFDLNVIAY-XLFAZPIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2E,4Z,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f7d260b0-811d-11ee-a58d-3778b582731e.jpg "2D Structure of (2E,4Z,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.5906 | 59.06% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8537 | 85.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | - | 0.3027 | 30.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5429 | 54.29% |
| BSEP inhibitior | + | 0.9516 | 95.16% |
| P-glycoprotein inhibitior | + | 0.5772 | 57.72% |
| P-glycoprotein substrate | - | 0.6403 | 64.03% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9119 | 91.19% |
| CYP3A4 inhibition | - | 0.9050 | 90.50% |
| CYP2C9 inhibition | - | 0.9243 | 92.43% |
| CYP2C19 inhibition | - | 0.9547 | 95.47% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.9005 | 90.05% |
| CYP2C8 inhibition | + | 0.4581 | 45.81% |
| CYP inhibitory promiscuity | - | 0.9091 | 90.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6365 | 63.65% |
| Eye corrosion | - | 0.9956 | 99.56% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | + | 0.7330 | 73.30% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7773 | 77.73% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5459 | 54.59% |
| skin sensitisation | - | 0.5764 | 57.64% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8434 | 84.34% |
| Acute Oral Toxicity (c) | III | 0.7248 | 72.48% |
| Estrogen receptor binding | + | 0.7966 | 79.66% |
| Androgen receptor binding | + | 0.7005 | 70.05% |
| Thyroid receptor binding | + | 0.7328 | 73.28% |
| Glucocorticoid receptor binding | + | 0.7198 | 71.98% |
| Aromatase binding | + | 0.7952 | 79.52% |
| PPAR gamma | + | 0.6577 | 65.77% |
| Honey bee toxicity | - | 0.8083 | 80.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.32% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.68% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.60% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.48% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.17% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.01% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.41% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11705497 |
| LOTUS | LTS0188736 |
| wikiData | Q105275158 |