Macrosporusone A
| Internal ID | 342e6a7a-d743-4590-bd32-22fb0ea1bff9 |
| Taxonomy | Benzenoids > Dibenzocycloheptenes |
| IUPAC Name | (1S,12R,22S)-3,7,17,22-tetrahydroxy-9,15-dimethyl-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaene-13,19-dione |
| SMILES (Canonical) | CC1=CC(=CC2=CC(=C3C(=C12)C4C(C35COC(=O)C6=C(C=C(C(=C56)C4=O)C)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC2=CC(=C3C(=C12)[C@@H]4[C@@H]([C@]35COC(=O)C6=C(C=C(C(=C56)C4=O)C)O)O)O)O |
| InChI | InChI=1S/C24H18O7/c1-8-3-11(25)5-10-6-13(27)19-17(14(8)10)18-21(28)15-9(2)4-12(26)16-20(15)24(19,22(18)29)7-31-23(16)30/h3-6,18,22,25-27,29H,7H2,1-2H3/t18-,22-,24+/m0/s1 |
| InChI Key | IUUGHXAOEGNPDE-JKFKMHIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H18O7 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| (1S,12R,22S)-3,7,17,22-tetrahydroxy-9,15-dimethyl-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaene-13,19-dione |
| (1S,12R,22S)-3,7,17,22-tetrahydroxy-9,15-dimethyl-20-oxahexacyclo(10.9.1.11,14.02,11.05,10.018,23)tricosa-2,4,6,8,10,14(23),15,17-octaene-13,19-dione |
| RefChem:155028 |
| CHEMBL5597010 |
| CHEBI:210918 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9408 | 94.08% |
| Caco-2 | - | 0.5844 | 58.44% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7617 | 76.17% |
| OATP2B1 inhibitior | - | 0.5666 | 56.66% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5258 | 52.58% |
| P-glycoprotein inhibitior | - | 0.7372 | 73.72% |
| P-glycoprotein substrate | - | 0.7029 | 70.29% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | + | 0.5926 | 59.26% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.8698 | 86.98% |
| CYP2C9 inhibition | - | 0.5109 | 51.09% |
| CYP2C19 inhibition | - | 0.6081 | 60.81% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | - | 0.6919 | 69.19% |
| CYP2C8 inhibition | + | 0.5942 | 59.42% |
| CYP inhibitory promiscuity | - | 0.8775 | 87.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6325 | 63.25% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | + | 0.5712 | 57.12% |
| Skin irritation | - | 0.7519 | 75.19% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3864 | 38.64% |
| Micronuclear | + | 0.7374 | 73.74% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.9018 | 90.18% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7686 | 76.86% |
| Acute Oral Toxicity (c) | II | 0.4124 | 41.24% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | + | 0.6962 | 69.62% |
| Thyroid receptor binding | - | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.7685 | 76.85% |
| Aromatase binding | - | 0.5403 | 54.03% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9657 | 96.57% |
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 | 98.83% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.10% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.11% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.79% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.59% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.93% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.30% | 94.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.09% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.02% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.01% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.30% | 92.94% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.63% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.19% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683382 |
| LOTUS | LTS0017084 |
| wikiData | Q105120835 |