(1S,2Z,6Z,11R,13R,14S,15R,18S,20S,21Z,25R,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione
| Internal ID | 36315d1b-4329-49b1-a51a-446d5ef1d712 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2Z,6Z,11R,13R,14S,15R,18S,20S,21Z,25R,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione |
| SMILES (Canonical) | CC1CC2C(O2)C=CCCC=C(C(=O)OCC(CC(C(C(C(=O)CC(CC(C(=CC(=C)C1)C)C)O)O)O)C)O)C |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@@H](O2)/C=C\CC/C=C(\C(=O)OC[C@@H](C[C@H]([C@@H]([C@H](C(=O)C[C@H](C[C@@H](/C(=C\C(=C)C1)/C)C)O)O)O)C)O)/C |
| InChI | InChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-18-26(34)16-24(6)30(36)31(37)27(35)17-25(33)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3/b11-9-,21-10-,22-13-/t20-,23+,24-,25+,26-,28+,29+,30+,31+/m1/s1 |
| InChI Key | RHIFECHHFYWIGT-MFMNZOCRSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C32H50O8 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2Z,6Z,11R,13R,14S,15R,18S,20S,21Z,25R,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3308f070-8340-11ee-ae51-8f2b11880cd9.jpg "2D Structure of (1S,2Z,6Z,11R,13R,14S,15R,18S,20S,21Z,25R,27S)-11,14,15,18-tetrahydroxy-7,13,20,21,25-pentamethyl-23-methylidene-9,28-dioxabicyclo[25.1.0]octacosa-2,6,21-triene-8,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8178 | 81.78% |
| Caco-2 | - | 0.8235 | 82.35% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6074 | 60.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7610 | 76.10% |
| P-glycoprotein inhibitior | + | 0.6487 | 64.87% |
| P-glycoprotein substrate | + | 0.5821 | 58.21% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.6010 | 60.10% |
| CYP2C9 inhibition | - | 0.8261 | 82.61% |
| CYP2C19 inhibition | - | 0.8247 | 82.47% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.7666 | 76.66% |
| CYP2C8 inhibition | + | 0.6264 | 62.64% |
| CYP inhibitory promiscuity | - | 0.9920 | 99.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5949 | 59.49% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.9369 | 93.69% |
| Skin irritation | - | 0.6066 | 60.66% |
| Skin corrosion | - | 0.9090 | 90.90% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6599 | 65.99% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8379 | 83.79% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5202 | 52.02% |
| Acute Oral Toxicity (c) | III | 0.5706 | 57.06% |
| Estrogen receptor binding | + | 0.7954 | 79.54% |
| Androgen receptor binding | + | 0.5787 | 57.87% |
| Thyroid receptor binding | - | 0.5316 | 53.16% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.5263 | 52.63% |
| PPAR gamma | + | 0.5919 | 59.19% |
| Honey bee toxicity | - | 0.7278 | 72.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8954 | 89.54% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.87% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.20% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.33% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.23% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.33% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.08% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.77% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.99% | 95.89% |
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 | 101084561 |
| LOTUS | LTS0005935 |
| wikiData | Q104250759 |