Scleroderolide
| Internal ID | 0c965529-5518-46cc-b511-3f7fdb928d7d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (12S)-6,15-dihydroxy-8,12,13,13-tetramethyl-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,3-dione |
| SMILES (Canonical) | CC1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C |
| SMILES (Isomeric) | C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C |
| InChI | InChI=1S/C18H16O6/c1-6-5-8(19)15-10-9(6)16-12(18(3,4)7(2)23-16)13(20)11(10)14(21)17(22)24-15/h5,7,19-20H,1-4H3/t7-/m0/s1 |
| InChI Key | MYDJDVOVZVSVIE-ZETCQYMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (-)-scleroderolide |
| 108354-17-2 |
| DTXSID50893262 |
| CHEBI:204068 |
| NS00094923 |
| Q63409819 |
| (12S)-6,15-dihydroxy-8,12,13,13-tetramethyl-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,3-dione |
| (9S)-3,7-Dihydroxy-1,8,8,9-tetramethyl-8,9-dihydrofuro[2',3':5,6]naphtho[1,8-bc]pyran-5,6-dione |
| furo[2',3':5,6]napho[1,8-BC]pyran-5,6-dione,8,9-dihydro-3,7-dihydroxy-1,8,8,9-tetramethyl-,(9S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9507 | 95.07% |
| Caco-2 | - | 0.5300 | 53.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8170 | 81.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.8674 | 86.74% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8512 | 85.12% |
| P-glycoprotein inhibitior | - | 0.8449 | 84.49% |
| P-glycoprotein substrate | - | 0.8670 | 86.70% |
| CYP3A4 substrate | + | 0.5608 | 56.08% |
| CYP2C9 substrate | - | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.8778 | 87.78% |
| CYP2C9 inhibition | + | 0.5108 | 51.08% |
| CYP2C19 inhibition | - | 0.8254 | 82.54% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.6458 | 64.58% |
| CYP2C8 inhibition | - | 0.6541 | 65.41% |
| CYP inhibitory promiscuity | - | 0.7926 | 79.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4086 | 40.86% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | + | 0.7754 | 77.54% |
| Skin irritation | - | 0.7092 | 70.92% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6523 | 65.23% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8265 | 82.65% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7113 | 71.13% |
| Acute Oral Toxicity (c) | III | 0.5784 | 57.84% |
| Estrogen receptor binding | + | 0.8240 | 82.40% |
| Androgen receptor binding | - | 0.5337 | 53.37% |
| Thyroid receptor binding | - | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.5288 | 52.88% |
| PPAR gamma | + | 0.7251 | 72.51% |
| Honey bee toxicity | - | 0.8939 | 89.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 98.27% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.67% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.44% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.31% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.31% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.15% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.59% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.45% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.48% | 94.75% |
| CHEMBL5932 | P53671 | LIM domain kinase 2 | 85.77% | 96.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.48% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.69% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.45% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.66% | 93.03% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.05% | 96.00% |
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 | 13786694 |
| LOTUS | LTS0148335 |
| wikiData | Q63409819 |