Tomentosone A
| Internal ID | abfbb0f6-87d9-48b4-bb05-81f6ed951b16 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (10S,16R,24R)-12-hydroxy-5,5,7,7,19,19,21,21-octamethyl-13-(3-methylbutanoyl)-10-(2-methylpropyl)-16-propan-2-yl-3,15,17-trioxahexacyclo[12.10.0.02,11.04,9.016,24.018,23]tetracosa-1,4(9),11,13,18(23)-pentaene-6,8,20,22-tetrone |
| SMILES (Canonical) | CC(C)CC1C2=C(C(=C3C(=C2OC4=C1C(=O)C(C(=O)C4(C)C)(C)C)C5C6=C(C(C(=O)C(C6=O)(C)C)(C)C)OC5(O3)C(C)C)C(=O)CC(C)C)O |
| SMILES (Isomeric) | CC(C)C[C@H]1C2=C(C(=C3C(=C2OC4=C1C(=O)C(C(=O)C4(C)C)(C)C)[C@@H]5C6=C(C(C(=O)C(C6=O)(C)C)(C)C)O[C@@]5(O3)C(C)C)C(=O)CC(C)C)O |
| InChI | InChI=1S/C41H52O9/c1-17(2)15-20-22-28(43)24(21(42)16-18(3)4)30-25(29(22)48-33-23(20)31(44)37(7,8)35(46)39(33,11)12)27-26-32(45)38(9,10)36(47)40(13,14)34(26)50-41(27,49-30)19(5)6/h17-20,27,43H,15-16H2,1-14H3/t20-,27+,41-/m0/s1 |
| InChI Key | BOQJRPMFGRXRRH-BBWQNQLGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H52O9 |
| Molecular Weight | 688.80 g/mol |
| Exact Mass | 688.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.92 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| DTXSID301098142 |
| 1350886-68-8 |
| 2H-Benzofuro[3',2':4,5]furo[2,3-c]xanthene-2,4,11,13(3H,8aH,10H)-tetrone, 1,5,12,13b-tetrahydro-6-hydroxy-1,1,3,3,10,10,12,12-octamethyl-8a-(1-methylethyl)-7-(3-methyl-1-oxobutyl)-5-(2-methylpropyl)-, (5R,8aR,13bS)-rel-(-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.7762 | 77.62% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8387 | 83.87% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.7366 | 73.66% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8408 | 84.08% |
| P-glycoprotein inhibitior | + | 0.7745 | 77.45% |
| P-glycoprotein substrate | - | 0.5382 | 53.82% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8604 | 86.04% |
| CYP3A4 inhibition | - | 0.6532 | 65.32% |
| CYP2C9 inhibition | + | 0.7983 | 79.83% |
| CYP2C19 inhibition | - | 0.5521 | 55.21% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | - | 0.7130 | 71.30% |
| CYP2C8 inhibition | + | 0.4896 | 48.96% |
| CYP inhibitory promiscuity | + | 0.5617 | 56.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8377 | 83.77% |
| Skin irritation | - | 0.6548 | 65.48% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | + | 0.5018 | 50.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6856 | 68.56% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6699 | 66.99% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6203 | 62.03% |
| Acute Oral Toxicity (c) | I | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.7796 | 77.96% |
| Androgen receptor binding | + | 0.7718 | 77.18% |
| Thyroid receptor binding | + | 0.6378 | 63.78% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | + | 0.7004 | 70.04% |
| PPAR gamma | + | 0.7649 | 76.49% |
| Honey bee toxicity | - | 0.8342 | 83.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.93% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.47% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.82% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.05% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.35% | 94.75% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.40% | 94.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.35% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.95% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.64% | 91.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.37% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.59% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.24% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.03% | 82.69% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.01% | 96.37% |
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