[(1S,2S,3S,5S,7S,9R,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate
| Internal ID | c0584f6b-f2c5-4ffd-970b-32b7ee398ce8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | [(1S,2S,3S,5S,7S,9R,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25-32(38-25)13-19(34)11-24(35)31(32,8)26(20)27(36)28(30(21,22)7)37-18(5)33/h15-17,19-28,34-36H,9-14H2,1-8H3/t16-,17+,19-,20-,21+,22-,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+/m0/s1 |
| InChI Key | WONLWKSLTBTTRD-NYPNIYCSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,5S,7S,9R,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/47830bc0-83d4-11ee-9ece-b703b59de35d.jpg "2D Structure of [(1S,2S,3S,5S,7S,9R,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9210 | 92.10% |
| Caco-2 | - | 0.7654 | 76.54% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5543 | 55.43% |
| OATP2B1 inhibitior | - | 0.7187 | 71.87% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.5829 | 58.29% |
| P-glycoprotein substrate | + | 0.6366 | 63.66% |
| CYP3A4 substrate | + | 0.6996 | 69.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.6644 | 66.44% |
| CYP2C9 inhibition | - | 0.6678 | 66.78% |
| CYP2C19 inhibition | - | 0.7232 | 72.32% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.6622 | 66.22% |
| CYP2C8 inhibition | + | 0.5605 | 56.05% |
| CYP inhibitory promiscuity | - | 0.9447 | 94.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6722 | 67.22% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.5222 | 52.22% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | + | 0.5099 | 50.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4947 | 49.47% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8215 | 82.15% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5564 | 55.64% |
| Acute Oral Toxicity (c) | III | 0.3623 | 36.23% |
| Estrogen receptor binding | + | 0.7179 | 71.79% |
| Androgen receptor binding | + | 0.7240 | 72.40% |
| Thyroid receptor binding | - | 0.5363 | 53.63% |
| Glucocorticoid receptor binding | + | 0.6511 | 65.11% |
| Aromatase binding | + | 0.6961 | 69.61% |
| PPAR gamma | + | 0.6244 | 62.44% |
| Honey bee toxicity | - | 0.6003 | 60.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.94% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.49% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.07% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.33% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.18% | 97.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.71% | 91.24% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.37% | 87.16% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.76% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.32% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.46% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.77% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.47% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.46% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.46% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.25% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.96% | 94.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.45% | 95.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.56% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.47% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.59% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.74% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.95% | 92.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10951577 |
| LOTUS | LTS0192819 |
| wikiData | Q105309613 |