(5S,8R,9S,10S,13S,14R,17S)-4,5,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,6,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | 766fd83e-93aa-42cb-8960-b1952877faa1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (5S,8R,9S,10S,13S,14R,17S)-4,5,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,6,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | CC1=CCCC2C1(CCC3C2(CCC4(C3(CCC4C(C)CCC=C(C)C)C)C)C)C |
| SMILES (Isomeric) | CC1=CCC[C@@H]2[C@@]1(CC[C@@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@H]4[C@@H](C)CCC=C(C)C)C)C)C)C |
| InChI | InChI=1S/C30H50/c1-21(2)11-9-12-22(3)24-15-18-30(8)26-16-17-27(5)23(4)13-10-14-25(27)28(26,6)19-20-29(24,30)7/h11,13,22,24-26H,9-10,12,14-20H2,1-8H3/t22-,24-,25+,26+,27+,28-,29-,30+/m0/s1 |
| InChI Key | UNAJOTIVDWEYQR-CTTPYJCGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H50 |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.391251595 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 9.36 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5S,8R,9S,10S,13S,14R,17S)-4,5,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,6,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/55752c80-8654-11ee-9e02-2bff029d965a.jpg "2D Structure of (5S,8R,9S,10S,13S,14R,17S)-4,5,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,6,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7097 | 70.97% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5962 | 59.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.8436 | 84.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9121 | 91.21% |
| P-glycoprotein inhibitior | + | 0.6282 | 62.82% |
| P-glycoprotein substrate | - | 0.7588 | 75.88% |
| CYP3A4 substrate | + | 0.6185 | 61.85% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.8089 | 80.89% |
| CYP2C19 inhibition | - | 0.6977 | 69.77% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.8376 | 83.76% |
| CYP2C8 inhibition | - | 0.7517 | 75.17% |
| CYP inhibitory promiscuity | + | 0.6889 | 68.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5095 | 50.95% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.6686 | 66.86% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8591 | 85.91% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7300 | 73.00% |
| skin sensitisation | + | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8079 | 80.79% |
| Acute Oral Toxicity (c) | III | 0.6839 | 68.39% |
| Estrogen receptor binding | + | 0.9155 | 91.55% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.7394 | 73.94% |
| Glucocorticoid receptor binding | + | 0.8014 | 80.14% |
| Aromatase binding | + | 0.8075 | 80.75% |
| PPAR gamma | + | 0.6268 | 62.68% |
| Honey bee toxicity | - | 0.8392 | 83.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 | 95.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.41% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.77% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.96% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.10% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.55% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.63% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.90% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.70% | 95.58% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.54% | 93.00% |
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 | 162964833 |
| LOTUS | LTS0000641 |
| wikiData | Q105275864 |