Pulcherrin O
| Internal ID | 9a6435e5-af1f-4205-9145-138c10fdc4c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (3S,4aS,5R,6R,6aR,7S,11aS,11bR)-5-acetyloxy-3-benzoyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C(C2C(CC3=C(C2C(=O)OC)C=CO3)C4(C1(C(C(CC4)OC(=O)C5=CC=CC=C5)(C)C)O)C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C([C@H](CC4)OC(=O)C5=CC=CC=C5)(C)C)O)C)O |
| InChI | InChI=1S/C30H36O9/c1-16(31)38-25-24(32)23-19(15-20-18(12-14-37-20)22(23)27(34)36-5)29(4)13-11-21(28(2,3)30(25,29)35)39-26(33)17-9-7-6-8-10-17/h6-10,12,14,19,21-25,32,35H,11,13,15H2,1-5H3/t19-,21-,22+,23+,24+,25+,29+,30+/m0/s1 |
| InChI Key | VIMNAWNGSPQUIP-LXAZFUCGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O9 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9409 | 94.09% |
| Caco-2 | - | 0.7631 | 76.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7546 | 75.46% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8546 | 85.46% |
| OATP1B3 inhibitior | + | 0.8516 | 85.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | + | 0.7868 | 78.68% |
| P-glycoprotein substrate | - | 0.5301 | 53.01% |
| CYP3A4 substrate | + | 0.7181 | 71.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.5309 | 53.09% |
| CYP2C9 inhibition | - | 0.6582 | 65.82% |
| CYP2C19 inhibition | - | 0.7787 | 77.87% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | + | 0.5154 | 51.54% |
| CYP2C8 inhibition | + | 0.8517 | 85.17% |
| CYP inhibitory promiscuity | - | 0.8865 | 88.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.7210 | 72.10% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8060 | 80.60% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.9003 | 90.03% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5753 | 57.53% |
| Acute Oral Toxicity (c) | III | 0.3275 | 32.75% |
| Estrogen receptor binding | + | 0.7942 | 79.42% |
| Androgen receptor binding | + | 0.7499 | 74.99% |
| Thyroid receptor binding | + | 0.5734 | 57.34% |
| Glucocorticoid receptor binding | + | 0.7818 | 78.18% |
| Aromatase binding | + | 0.6633 | 66.33% |
| PPAR gamma | + | 0.6820 | 68.20% |
| Honey bee toxicity | - | 0.7544 | 75.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 97.08% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.93% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.30% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.89% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.07% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.55% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.35% | 97.14% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 89.12% | 89.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.10% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.99% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.45% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.44% | 92.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.66% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.30% | 83.00% |
| CHEMBL240 | Q12809 | HERG | 83.44% | 89.76% |
| CHEMBL5028 | O14672 | ADAM10 | 83.01% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.60% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.41% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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