Trichobisvertinol D
| Internal ID | 723d295f-b512-4904-9ead-97cfdbcc36ee |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2R,6S,6aR,7aS,11aR,11bR)-6,6a,10-trihydroxy-11-(1-hydroxyhexa-2,4-dienylidene)-6,7a,9,11b-tetramethyl-2-prop-1-enyl-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione |
| SMILES (Canonical) | CC=CC=CC(=C1C2C3(C4=C(CC(C3(OC2(C(=O)C(=C1O)C)C)O)(C)O)C(=O)CC(O4)C=CC)C)O |
| SMILES (Isomeric) | CC=CC=CC(=C1[C@@H]2[C@@]3(C4=C(C[C@]([C@@]3(O[C@@]2(C(=O)C(=C1O)C)C)O)(C)O)C(=O)C[C@@H](O4)C=CC)C)O |
| InChI | InChI=1S/C28H34O8/c1-7-9-10-12-18(29)20-21(31)15(3)23(32)27(6)22(20)26(5)24-17(14-25(4,33)28(26,34)36-27)19(30)13-16(35-24)11-8-2/h7-12,16,22,29,31,33-34H,13-14H2,1-6H3/t16-,22+,25-,26+,27-,28-/m0/s1 |
| InChI Key | LRXNDKRIWNILNY-VVQJUNHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O8 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9355 | 93.55% |
| Caco-2 | - | 0.6892 | 68.92% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7068 | 70.68% |
| OATP2B1 inhibitior | - | 0.7039 | 70.39% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8948 | 89.48% |
| P-glycoprotein inhibitior | + | 0.6631 | 66.31% |
| P-glycoprotein substrate | - | 0.5705 | 57.05% |
| CYP3A4 substrate | + | 0.6672 | 66.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.7186 | 71.86% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.9450 | 94.50% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.9218 | 92.18% |
| CYP2C8 inhibition | + | 0.4895 | 48.95% |
| CYP inhibitory promiscuity | - | 0.9582 | 95.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.5127 | 51.27% |
| Skin corrosion | - | 0.8980 | 89.80% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4374 | 43.74% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8053 | 80.53% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8268 | 82.68% |
| Acute Oral Toxicity (c) | III | 0.3772 | 37.72% |
| Estrogen receptor binding | + | 0.7562 | 75.62% |
| Androgen receptor binding | + | 0.7433 | 74.33% |
| Thyroid receptor binding | + | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | + | 0.7020 | 70.20% |
| PPAR gamma | + | 0.6859 | 68.59% |
| Honey bee toxicity | - | 0.7439 | 74.39% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.41% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.98% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.23% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.09% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.46% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.45% | 85.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.58% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.52% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
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 | 145720843 |
| LOTUS | LTS0226906 |
| wikiData | Q105156376 |