[(1S,3S,5R,6S,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 2f7aad8e-f6d4-4a53-9cfb-607579504eb7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | [(1S,3S,5R,6S,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O7/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25(36)32(38)13-19(34)11-24(35)31(32,8)26(20)27(37)28(30(21,22)7)39-18(5)33/h15-17,19-28,34-38H,9-14H2,1-8H3/t16-,17-,19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,30+,31+,32-/m0/s1 |
| InChI Key | YVIIYLNDSBRNFS-LXRLIJEYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H54O7 |
| Molecular Weight | 550.80 g/mol |
| Exact Mass | 550.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5R,6S,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00bc0200-7e7e-11ee-bf2f-472c5529f2e3.jpg "2D Structure of [(1S,3S,5R,6S,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9507 | 95.07% |
| Caco-2 | - | 0.7728 | 77.28% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7578 | 75.78% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.8714 | 87.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.6384 | 63.84% |
| P-glycoprotein inhibitior | - | 0.4521 | 45.21% |
| P-glycoprotein substrate | + | 0.5953 | 59.53% |
| CYP3A4 substrate | + | 0.6924 | 69.24% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.6948 | 69.48% |
| CYP2C19 inhibition | - | 0.7408 | 74.08% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.6620 | 66.20% |
| CYP2C8 inhibition | + | 0.5285 | 52.85% |
| CYP inhibitory promiscuity | - | 0.9679 | 96.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6746 | 67.46% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | + | 0.5570 | 55.70% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.5645 | 56.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5247 | 52.47% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8046 | 80.46% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5563 | 55.63% |
| Acute Oral Toxicity (c) | III | 0.3483 | 34.83% |
| Estrogen receptor binding | + | 0.6789 | 67.89% |
| Androgen receptor binding | + | 0.7313 | 73.13% |
| Thyroid receptor binding | - | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | + | 0.6188 | 61.88% |
| Aromatase binding | + | 0.6450 | 64.50% |
| PPAR gamma | + | 0.6121 | 61.21% |
| Honey bee toxicity | - | 0.6091 | 60.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.57% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.95% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.44% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.37% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.10% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.44% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.45% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.33% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.57% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.17% | 97.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.06% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.03% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.61% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.69% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.45% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.20% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.08% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.06% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.06% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.03% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.36% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.11% | 93.56% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.82% | 95.36% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.67% | 87.16% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.56% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.14% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.96% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.58% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.46% | 92.78% |
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 | 162914138 |
| LOTUS | LTS0254859 |
| wikiData | Q105365396 |