Intrapetacin B
| Internal ID | dae5e30b-2265-4675-b5fc-41bc64adee48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-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/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(35)31-24(28(37-19(4)32)40-29(31)38-20(5)33)15-23(16-25(30)31)39-27(36)21-8-10-22(34)11-9-21/h7-11,15,18,23,25-26,28-29,34-35H,1-2,12-14,16H2,3-6H3/t18-,23-,25+,26+,28+,29-,30-,31-/m1/s1 |
| InChI Key | VVPBNSGOLQBLTJ-VERPJTLHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H38O9 |
| Molecular Weight | 554.60 g/mol |
| Exact Mass | 554.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| RefChem:148449 |
| ((1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 4-hydroxybenzoate |
| 343944-36-5 |
| CHEMBL514973 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.8134 | 81.34% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7304 | 73.04% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8112 | 81.12% |
| OATP1B3 inhibitior | + | 0.8038 | 80.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.9043 | 90.43% |
| P-glycoprotein inhibitior | + | 0.7158 | 71.58% |
| P-glycoprotein substrate | + | 0.6283 | 62.83% |
| CYP3A4 substrate | + | 0.7049 | 70.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | + | 0.8370 | 83.70% |
| CYP2C9 inhibition | - | 0.7213 | 72.13% |
| CYP2C19 inhibition | - | 0.7362 | 73.62% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | + | 0.6543 | 65.43% |
| CYP2C8 inhibition | + | 0.8694 | 86.94% |
| CYP inhibitory promiscuity | - | 0.6568 | 65.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4731 | 47.31% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | + | 0.5408 | 54.08% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6762 | 67.62% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.7276 | 72.76% |
| Acute Oral Toxicity (c) | I | 0.5927 | 59.27% |
| Estrogen receptor binding | + | 0.7410 | 74.10% |
| Androgen receptor binding | + | 0.7332 | 73.32% |
| Thyroid receptor binding | + | 0.5876 | 58.76% |
| Glucocorticoid receptor binding | + | 0.7422 | 74.22% |
| Aromatase binding | + | 0.6283 | 62.83% |
| PPAR gamma | + | 0.6877 | 68.77% |
| Honey bee toxicity | - | 0.7241 | 72.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 96.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.84% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.51% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.64% | 91.49% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.64% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.88% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.97% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.26% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.69% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.63% | 90.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.57% | 98.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.24% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.11% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.50% | 85.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.35% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.61% | 91.07% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.06% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.66% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584774 |
| LOTUS | LTS0174280 |
| wikiData | Q105297776 |