(1S,2S,4S,9R,12S,13R,16S,17S,18S,19S)-16,19-dihydroxy-1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene-6,20-dione
| Internal ID | 46a98e69-1079-4fb0-ad76-ba2379d89d0c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1S,2S,4S,9R,12S,13R,16S,17S,18S,19S)-16,19-dihydroxy-1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene-6,20-dione |
| SMILES (Canonical) | CC1C(CCC2(C1C(C(=O)C3(C2CCC4C3(CC5C4=C(C(=O)O5)CCC=C(C)C)C)C)O)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@]2([C@H]1[C@@H](C(=O)[C@]3([C@H]2CC[C@@H]4[C@@]3(C[C@H]5C4=C(C(=O)O5)CCC=C(C)C)C)C)O)C)O |
| InChI | InChI=1S/C29H42O5/c1-15(2)8-7-9-17-22-18-10-11-21-27(4)13-12-19(30)16(3)23(27)24(31)25(32)29(21,6)28(18,5)14-20(22)34-26(17)33/h8,16,18-21,23-24,30-31H,7,9-14H2,1-6H3/t16-,18+,19+,20+,21+,23-,24+,27-,28+,29-/m1/s1 |
| InChI Key | SOPCCJMFIYVGCU-VMRMEVNSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,9R,12S,13R,16S,17S,18S,19S)-16,19-dihydroxy-1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene-6,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ad023920-860e-11ee-b559-c7b614d89191.jpg "2D Structure of (1S,2S,4S,9R,12S,13R,16S,17S,18S,19S)-16,19-dihydroxy-1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene-6,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.5530 | 55.30% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8279 | 82.79% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.7904 | 79.04% |
| OATP1B3 inhibitior | + | 0.8619 | 86.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5218 | 52.18% |
| BSEP inhibitior | + | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | + | 0.6267 | 62.67% |
| P-glycoprotein substrate | - | 0.5651 | 56.51% |
| CYP3A4 substrate | + | 0.6869 | 68.69% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | + | 0.5711 | 57.11% |
| CYP2C9 inhibition | - | 0.8325 | 83.25% |
| CYP2C19 inhibition | - | 0.8535 | 85.35% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.8506 | 85.06% |
| CYP2C8 inhibition | - | 0.6218 | 62.18% |
| CYP inhibitory promiscuity | - | 0.8555 | 85.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5099 | 50.99% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | + | 0.6783 | 67.83% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4003 | 40.03% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.7907 | 79.07% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7095 | 70.95% |
| Acute Oral Toxicity (c) | III | 0.5502 | 55.02% |
| Estrogen receptor binding | + | 0.7730 | 77.30% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.6014 | 60.14% |
| Glucocorticoid receptor binding | + | 0.8185 | 81.85% |
| Aromatase binding | + | 0.7335 | 73.35% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.7753 | 77.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 97.10% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.27% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.74% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.44% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.43% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.14% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.14% | 96.61% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.14% | 96.37% |
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 | 102449828 |
| LOTUS | LTS0144703 |
| wikiData | Q105257080 |