Stachybocin F
| Internal ID | 3006aed3-3e8f-4dc6-9bb9-4720af46fed4 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (3R,4aS,7R,8R,8aS)-7'-[5-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentyl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H70N2O8/c1-28-12-14-38-46(3,4)40(56)16-18-48(38,7)50(28)24-32-36(54)22-30-34(42(32)60-50)26-52(44(30)58)20-10-9-11-21-53-27-35-31(45(53)59)23-37(55)33-25-51(61-43(33)35)29(2)13-15-39-47(5,6)41(57)17-19-49(39,51)8/h22-23,28-29,38-41,54-57H,9-21,24-27H2,1-8H3/t28-,29-,38+,39+,40-,41-,48+,49+,50-,51-/m1/s1 |
| InChI Key | ZUCUFHMATKWIQI-BSYMBVDBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H70N2O8 |
| Molecular Weight | 839.10 g/mol |
| Exact Mass | 838.51321720 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 8.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL3092713 |
| (2R,2'R,4'aS,6'R,8'aS)-7-[5-[(2R,2'R,4'aS,6'R,8'aS)-2',4-dihydroxy-1',1',4'a,6'-tetramethyl-6-oxo-spiro[3,8-dihydrofuro[2,3-e]isoindole-2,5'-decalin]-7-yl]pentyl]-2',4-dihydroxy-1',1',4'a,6'-tetramethyl-spiro[3,8-dihydrofuro[2,3-e]isoindole-2,5'-decalin]-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9642 | 96.42% |
| Caco-2 | - | 0.8484 | 84.84% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5995 | 59.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9856 | 98.56% |
| P-glycoprotein inhibitior | + | 0.7527 | 75.27% |
| P-glycoprotein substrate | - | 0.5142 | 51.42% |
| CYP3A4 substrate | + | 0.6994 | 69.94% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.7716 | 77.16% |
| CYP3A4 inhibition | + | 0.6591 | 65.91% |
| CYP2C9 inhibition | - | 0.8517 | 85.17% |
| CYP2C19 inhibition | - | 0.6819 | 68.19% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.9537 | 95.37% |
| CYP2C8 inhibition | + | 0.4561 | 45.61% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5619 | 56.19% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9014 | 90.14% |
| Skin irritation | - | 0.8297 | 82.97% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3898 | 38.98% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6032 | 60.32% |
| skin sensitisation | - | 0.8963 | 89.63% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7475 | 74.75% |
| Acute Oral Toxicity (c) | III | 0.6407 | 64.07% |
| Estrogen receptor binding | + | 0.7940 | 79.40% |
| Androgen receptor binding | + | 0.7727 | 77.27% |
| Thyroid receptor binding | + | 0.5753 | 57.53% |
| Glucocorticoid receptor binding | + | 0.6840 | 68.40% |
| Aromatase binding | + | 0.6476 | 64.76% |
| PPAR gamma | + | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.8135 | 81.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6553 | 65.53% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.85% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.40% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.28% | 86.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.11% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.55% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.51% | 93.99% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.28% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.02% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.09% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.48% | 90.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.02% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
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 | 76324562 |
| LOTUS | LTS0141513 |
| wikiData | Q77500659 |