5-(7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoic acid
| Internal ID | d847af79-da00-4754-ac55-c3130295ef79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-(7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H53NO6/c1-21(2)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h11-12,16,19-20,23,28-29,32-33,35,45-46H,1,13-15,17-18H2,2-10H3,(H,48,49) |
| InChI Key | UNCVXXVJJXJZII-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H53NO6 |
| Molecular Weight | 679.90 g/mol |
| Exact Mass | 679.38728841 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 8.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-(7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5f4fadb0-8549-11ee-aac9-c5e07c990bb5.jpg "2D Structure of 5-(7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpenta-2,4-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9516 | 95.16% |
| Caco-2 | - | 0.8208 | 82.08% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6585 | 65.85% |
| OATP2B1 inhibitior | + | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.8219 | 82.19% |
| OATP1B3 inhibitior | + | 0.8992 | 89.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.9696 | 96.96% |
| P-glycoprotein inhibitior | + | 0.7857 | 78.57% |
| P-glycoprotein substrate | + | 0.6962 | 69.62% |
| CYP3A4 substrate | + | 0.7297 | 72.97% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8943 | 89.43% |
| CYP3A4 inhibition | - | 0.6540 | 65.40% |
| CYP2C9 inhibition | - | 0.8402 | 84.02% |
| CYP2C19 inhibition | - | 0.8152 | 81.52% |
| CYP2D6 inhibition | - | 0.8778 | 87.78% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.7830 | 78.30% |
| CYP inhibitory promiscuity | - | 0.8414 | 84.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4325 | 43.25% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.7364 | 73.64% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4868 | 48.68% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8265 | 82.65% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6438 | 64.38% |
| Acute Oral Toxicity (c) | III | 0.5447 | 54.47% |
| Estrogen receptor binding | + | 0.7977 | 79.77% |
| Androgen receptor binding | + | 0.7449 | 74.49% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.7711 | 77.11% |
| Aromatase binding | + | 0.6976 | 69.76% |
| PPAR gamma | + | 0.7191 | 71.91% |
| Honey bee toxicity | - | 0.7046 | 70.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 97.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.86% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.84% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.29% | 91.49% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.15% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.51% | 90.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.46% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.45% | 95.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.34% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.98% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.91% | 99.23% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 84.77% | 90.48% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.36% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.99% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.65% | 97.05% |
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 | 74969142 |
| LOTUS | LTS0177277 |
| wikiData | Q104198389 |