(3S)-3-[(2S,3R,5S)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-17,34-dihydroxy-11-[(E,4R)-5-hydroxy-2,4-dimethylpent-2-enyl]-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid
| Internal ID | c5afb868-bfd4-4cda-9b3d-e04751b1fda2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S)-3-[(2S,3R,5S)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-17,34-dihydroxy-11-[(E,4R)-5-hydroxy-2,4-dimethylpent-2-enyl]-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H92O16/c1-30(18-31(2)28-60)19-42-33(4)21-48-56(7,74-42)27-46-54(71-48)55(65)59(10)50(69-46)26-45-53(75-59)32(3)12-11-13-40-39(67-45)16-17-47-57(8,72-40)29-58(9)49(70-47)25-44-41(73-58)15-14-38(62)43(68-44)24-36(61)23-37-20-34(5)52(66-37)35(6)22-51(63)64/h11-12,18,31-32,34-50,52-55,60-62,65H,4,13-17,19-29H2,1-3,5-10H3,(H,63,64)/b12-11-,30-18+/t31-,32+,34-,35+,36-,37+,38-,39+,40-,41+,42-,43+,44-,45-,46-,47-,48-,49+,50+,52+,53+,54-,55+,56+,57+,58-,59+/m1/s1 |
| InChI Key | MSZMCMVREIGRAG-MUCRNNIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C59H92O16 |
| Molecular Weight | 1057.30 g/mol |
| Exact Mass | 1056.63853684 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[(2S,3R,5S)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-17,34-dihydroxy-11-[(E,4R)-5-hydroxy-2,4-dimethylpent-2-enyl]-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c74bbf10-84d6-11ee-9551-e7e3a5cfd52c.jpg "2D Structure of (3S)-3-[(2S,3R,5S)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34R,35S,37R,39S,41R)-17,34-dihydroxy-11-[(E,4R)-5-hydroxy-2,4-dimethylpent-2-enyl]-9,18,21,27,29-pentamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9582 | 95.82% |
| Caco-2 | - | 0.8682 | 86.82% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7278 | 72.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8110 | 81.10% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6102 | 61.02% |
| BSEP inhibitior | + | 0.9670 | 96.70% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | + | 0.8220 | 82.20% |
| CYP3A4 substrate | + | 0.7523 | 75.23% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.7408 | 74.08% |
| CYP2C9 inhibition | - | 0.8750 | 87.50% |
| CYP2C19 inhibition | - | 0.9023 | 90.23% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.8623 | 86.23% |
| CYP2C8 inhibition | + | 0.8141 | 81.41% |
| CYP inhibitory promiscuity | - | 0.9397 | 93.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5117 | 51.17% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | + | 0.6769 | 67.69% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6144 | 61.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7573 | 75.73% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8988 | 89.88% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7411 | 74.11% |
| Acute Oral Toxicity (c) | III | 0.4190 | 41.90% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.7598 | 75.98% |
| Thyroid receptor binding | + | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.6544 | 65.44% |
| PPAR gamma | + | 0.8318 | 83.18% |
| Honey bee toxicity | - | 0.6330 | 63.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 | 98.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.03% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.05% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.39% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.62% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.69% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.68% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.71% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.87% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.68% | 89.05% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.47% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.46% | 97.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.52% | 85.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.46% | 91.07% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.19% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.92% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.36% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.08% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.60% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.97% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.47% | 99.15% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.22% | 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 | 10653682 |
| LOTUS | LTS0169784 |
| wikiData | Q105171549 |