Intrapetacin A
| Internal ID | d39e0395-77dd-4a00-8bd9-8db4ef145ba4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3S,5S,6aS,7R,8R,10S,10aS)-1-acetyloxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O8/c1-7-17(2)12-13-29(5)18(3)14-25(33)30-23(27(35-6)38-28(30)36-19(4)31)15-22(16-24(29)30)37-26(34)20-8-10-21(32)11-9-20/h7-11,15,18,22,24-25,27-28,32-33H,1-2,12-14,16H2,3-6H3/t18-,22-,24+,25+,27+,28-,29-,30-/m1/s1 |
| InChI Key | NXJIENULLHZFNA-NTICDAHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O8 |
| Molecular Weight | 526.60 g/mol |
| Exact Mass | 526.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL516046 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.7844 | 78.44% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7317 | 73.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8147 | 81.47% |
| OATP1B3 inhibitior | + | 0.8692 | 86.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.7735 | 77.35% |
| P-glycoprotein inhibitior | + | 0.6769 | 67.69% |
| P-glycoprotein substrate | + | 0.6494 | 64.94% |
| CYP3A4 substrate | + | 0.7127 | 71.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | + | 0.8250 | 82.50% |
| CYP2C9 inhibition | - | 0.7439 | 74.39% |
| CYP2C19 inhibition | - | 0.7554 | 75.54% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | + | 0.6408 | 64.08% |
| CYP2C8 inhibition | + | 0.8761 | 87.61% |
| CYP inhibitory promiscuity | - | 0.6942 | 69.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4736 | 47.36% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.5442 | 54.42% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6761 | 67.61% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.7204 | 72.04% |
| Acute Oral Toxicity (c) | I | 0.5141 | 51.41% |
| Estrogen receptor binding | + | 0.7420 | 74.20% |
| Androgen receptor binding | + | 0.7391 | 73.91% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.7277 | 72.77% |
| Aromatase binding | + | 0.6762 | 67.62% |
| PPAR gamma | + | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.6953 | 69.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.51% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.87% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.25% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.53% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.35% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.76% | 91.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.67% | 96.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.94% | 98.35% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.16% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.48% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.28% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.79% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.85% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.62% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.37% | 93.10% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.81% | 85.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.23% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.13% | 97.28% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.00% | 92.94% |
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 | 44584771 |
| LOTUS | LTS0219999 |
| wikiData | Q105187207 |